Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1517145

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-1517145
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'Sr', 'Mn', 'O']
  • Chemical System: Ba-K-Mn-O-Sr
  • Density: 4.279379818684278
  • Atomic Density: 0.06210189281051758
  • Unit Cell Volume: 644.1027509748559
  • Molar Volume: 9.697193575684526
  • Full Formula: K4 Ba4 Sr4 Mn4 O24
  • Reduced Formula: KBaSrMnO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 48
  • Spacegroup Symbol: Pnnn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -255.11265430000003
  • Final energy per atom: -6.3778163575
  • 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.