Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1201306

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-1201306
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Ca', 'Mn', 'B', 'O']
  • Chemical System: B-Ca-Mn-O
  • Density: 3.2326115948579086
  • Atomic Density: 0.09264479056964812
  • Unit Cell Volume: 906.6888648946841
  • Molar Volume: 6.500247583238583
  • Full Formula: Ca8 Mn8 B16 O52
  • Reduced Formula: Ca2Mn2B4O13
  • Formula Anonymous: A2B2C4D13
  • Spacegroup Number: 55
  • Spacegroup Symbol: Pbam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -649.28010143
  • Final energy per atom: -7.729525017023809
  • 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.