Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1224548

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1224548
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 7
  • Element list: ['K', 'Na', 'Mg', 'H', 'S', 'N', 'O']
  • Chemical System: H-K-Mg-N-Na-O-S
  • Density: 2.1933387764272143
  • Atomic Density: 0.07911356027043556
  • Unit Cell Volume: 859.5239522473032
  • Molar Volume: 7.612020922095263
  • Full Formula: K3 Na7 Mg2 H12 S6 N2 O36
  • Reduced Formula: K3Na7Mg2H12S6(NO18)2
  • Formula Anonymous: A2B2C3D6E7F12G36
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -405.15411796
  • Final energy per atom: -5.9581487935294115
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.