Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-706447

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-706447
  • 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: 125
  • Number of elements: 5
  • Element list: ['La', 'Mg', 'H', 'N', 'O']
  • Chemical System: H-La-Mg-N-O
  • Density: 2.0358061901426256
  • Atomic Density: 0.10034950496458107
  • Unit Cell Volume: 1245.6464039769749
  • Molar Volume: 6.001166385549732
  • Full Formula: La2 Mg3 H48 N12 O60
  • Reduced Formula: La2Mg3H48(NO5)12
  • Formula Anonymous: A2B3C12D48E60
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -742.00693993
  • Final energy per atom: -5.93605551944
  • 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.