Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1234925

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-1234925
  • 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: 43
  • Number of elements: 5
  • Element list: ['Ba', 'Mg', 'Mn', 'O', 'F']
  • Chemical System: Ba-F-Mg-Mn-O
  • Density: 4.7207066747329804
  • Atomic Density: 0.05687906342240178
  • Unit Cell Volume: 755.9899445015208
  • Molar Volume: 10.587622927750575
  • Full Formula: Ba10 Mg1 Mn6 O24 F2
  • Reduced Formula: Ba10MgMn6(O12F)2
  • Formula Anonymous: AB2C6D10E24
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -307.04707974
  • Final energy per atom: -7.140629761395349
  • 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.