Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-721012

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-721012
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 83
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'S', 'Cl', 'O']
  • Chemical System: Ca-Cl-Na-O-S
  • Density: 2.6930888950639336
  • Atomic Density: 0.07321677059249687
  • Unit Cell Volume: 1133.6200617472425
  • Molar Volume: 8.225083831568417
  • Full Formula: Na13 Ca7 S12 Cl3 O48
  • Reduced Formula: Na13Ca7S12(ClO16)3
  • Formula Anonymous: A3B7C12D13E48
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -524.91940014
  • Final energy per atom: -6.324330122168675
  • 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.