Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-14769

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-14769
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 4
  • Element list: ['Ba', 'Zn', 'As', 'O']
  • Chemical System: As-Ba-O-Zn
  • Density: 6.03038768190828
  • Atomic Density: 0.050073705267524776
  • Unit Cell Volume: 179.73505159876666
  • Molar Volume: 12.026553113707065
  • Full Formula: Ba2 Zn3 As2 O2
  • Reduced Formula: Ba2Zn3(AsO)2
  • Formula Anonymous: A2B2C2D3
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -39.54224344
  • Final energy per atom: -4.393582604444444
  • 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.