Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-570775

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-570775
  • 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: 8
  • Number of elements: 2
  • Element list: ['Ba', 'Au']
  • Chemical System: Au-Ba
  • Density: 7.97596306770373
  • Atomic Density: 0.028736641539683486
  • Unit Cell Volume: 278.39022138173334
  • Molar Volume: 20.9563137421045
  • Full Formula: Ba4 Au4
  • Reduced Formula: BaAu
  • Formula Anonymous: AB
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -26.55308678
  • Final energy per atom: -3.3191358475
  • 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.