Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1215339

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-1215339
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Zr', 'Fe', 'Mo']
  • Chemical System: Fe-Mo-Zr
  • Density: 8.089589440794432
  • Atomic Density: 0.0601417803290115
  • Unit Cell Volume: 199.5285130295915
  • Molar Volume: 10.013239925814117
  • Full Formula: Zr4 Fe4 Mo4
  • Reduced Formula: ZrFeMo
  • Formula Anonymous: ABC
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -113.07354224
  • Final energy per atom: -9.422795186666667
  • 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.