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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195426

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-1195426
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 5
  • Element list: ['Ca', 'Mn', 'C', 'S', 'O']
  • Chemical System: C-Ca-Mn-O-S
  • Density: 2.1139920924904594
  • Atomic Density: 0.06373265943454313
  • Unit Cell Volume: 972.8136335449384
  • Molar Volume: 9.449065539443026
  • Full Formula: Ca6 Mn2 C2 S2 O50
  • Reduced Formula: Ca3MnCSO25
  • Formula Anonymous: ABCD3E25
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -343.27876687
  • Final energy per atom: -5.536754304354839
  • 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.