Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227957

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-1227957
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 4
  • Element list: ['Ba', 'Fe', 'As', 'Ru']
  • Chemical System: As-Ba-Fe-Ru
  • Density: 6.954649854678861
  • Atomic Density: 0.047155230996060137
  • Unit Cell Volume: 106.03277503651195
  • Molar Volume: 12.770885928865784
  • Full Formula: Ba1 Fe1 As2 Ru1
  • Reduced Formula: BaFeAs2Ru
  • Formula Anonymous: ABCD2
  • Spacegroup Number: 119
  • Spacegroup Symbol: I-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -31.92363508
  • Final energy per atom: -6.384727016
  • 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.