Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-19045

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-19045
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ba', 'Mn', 'Zn', 'As', 'O']
  • Chemical System: As-Ba-Mn-O-Zn
  • Density: 5.866713983757045
  • Atomic Density: 0.04950884925395476
  • Unit Cell Volume: 727.1427339249725
  • Molar Volume: 12.163766378631701
  • Full Formula: Ba8 Mn4 Zn8 As8 O8
  • Reduced Formula: Ba2MnZn2(AsO)2
  • Formula Anonymous: AB2C2D2E2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -192.16481655
  • Final energy per atom: -5.337911570833334
  • 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.