Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197784

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-1197784
  • 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: 34
  • Number of elements: 5
  • Element list: ['Ba', 'Mn', 'Ga', 'S', 'F']
  • Chemical System: Ba-F-Ga-Mn-S
  • Density: 4.379828139975659
  • Atomic Density: 0.04430409952847452
  • Unit Cell Volume: 767.4233391911732
  • Molar Volume: 13.59273932681903
  • Full Formula: Ba8 Mn2 Ga4 S12 F8
  • Reduced Formula: Ba4MnGa2(S3F2)2
  • Formula Anonymous: AB2C4D4E6
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -195.60447099
  • Final energy per atom: -5.753072676176471
  • 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.