Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1247627

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-1247627
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 39
  • Number of elements: 4
  • Element list: ['Sr', 'Ca', 'Mn', 'O']
  • Chemical System: Ca-Mn-O-Sr
  • Density: 4.5036490115717145
  • Atomic Density: 0.08647350952873939
  • Unit Cell Volume: 451.0051715553234
  • Molar Volume: 6.964145196395142
  • Full Formula: Sr2 Ca6 Mn8 O23
  • Reduced Formula: Sr2Ca6Mn8O23
  • Formula Anonymous: A2B6C8D23
  • Spacegroup Number: 25
  • Spacegroup Symbol: Pmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -299.59391744
  • Final energy per atom: -7.681895318974359
  • 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.