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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199707

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-1199707
  • 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: 62
  • Number of elements: 5
  • Element list: ['K', 'Mo', 'S', 'Br', 'O']
  • Chemical System: Br-K-Mo-O-S
  • Density: 2.420823765989325
  • Atomic Density: 0.051565699599732014
  • Unit Cell Volume: 1202.349633210876
  • Molar Volume: 11.678578603113332
  • Full Formula: K8 Mo4 S8 Br2 O40
  • Reduced Formula: K4Mo2S4BrO20
  • Formula Anonymous: AB2C4D4E20
  • Spacegroup Number: 128
  • Spacegroup Symbol: P4/mnc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -375.44146533
  • Final energy per atom: -6.0555075053225815
  • 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.