Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199746

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-1199746
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Ba', 'Mo', 'C', 'O']
  • Chemical System: Ba-C-Mo-O
  • Density: 2.5952843352521686
  • Atomic Density: 0.05777528389030872
  • Unit Cell Volume: 1246.20763675862
  • Molar Volume: 10.423385839926889
  • Full Formula: Ba3 Mo6 C12 O51
  • Reduced Formula: BaMo2C4O17
  • Formula Anonymous: AB2C4D17
  • Spacegroup Number: 144
  • Spacegroup Symbol: P3_1
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -522.83303042
  • Final energy per atom: -7.261569866944445
  • 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.