Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1233246

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-1233246
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 33
  • Number of elements: 5
  • Element list: ['Ba', 'Mg', 'Mo', 'Se', 'O']
  • Chemical System: Ba-Mg-Mo-O-Se
  • Density: 4.203923396117539
  • Atomic Density: 0.061860057516454174
  • Unit Cell Volume: 533.4621616092471
  • Molar Volume: 9.735103719226528
  • Full Formula: Ba2 Mg1 Mo4 Se4 O22
  • Reduced Formula: Ba2MgMo4(Se2O11)2
  • Formula Anonymous: AB2C4D4E22
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -236.03541218
  • Final energy per atom: -7.152588247878788
  • 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.