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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228205

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-1228205
  • 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: 40
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Mn', 'Mo', 'O']
  • Chemical System: Ba-Ca-Mn-Mo-O
  • Density: 5.45027626904653
  • Atomic Density: 0.06649615231381219
  • Unit Cell Volume: 601.5385643853477
  • Molar Volume: 9.056374768242216
  • Full Formula: Ba8 Ca2 Mn4 Mo2 O24
  • Reduced Formula: Ba4CaMn2MoO12
  • Formula Anonymous: ABC2D4E12
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -303.57975694000004
  • Final energy per atom: -7.589493923500001
  • 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.