Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228260

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-1228260
  • 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: 29
  • Number of elements: 5
  • Element list: ['Ba', 'Mn', 'Co', 'Cl', 'O']
  • Chemical System: Ba-Cl-Co-Mn-O
  • Density: 5.5054865049870685
  • Atomic Density: 0.0661716286900852
  • Unit Cell Volume: 438.25428773744545
  • Molar Volume: 9.100789687684271
  • Full Formula: Ba6 Mn4 Co2 Cl1 O16
  • Reduced Formula: Ba6Mn4Co2ClO16
  • Formula Anonymous: AB2C4D6E16
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -212.41969927
  • Final energy per atom: -7.324817216206896
  • 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.