Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227616

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-1227616
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 5
  • Element list: ['Ca', 'Nd', 'Mn', 'Ni', 'O']
  • Chemical System: Ca-Mn-Nd-Ni-O
  • Density: 5.667691822757143
  • Atomic Density: 0.0783006797525949
  • Unit Cell Volume: 357.5958738604958
  • Molar Volume: 7.691045312796823
  • Full Formula: Ca4 Nd4 Mn2 Ni2 O16
  • Reduced Formula: Ca2Nd2MnNiO8
  • Formula Anonymous: ABC2D2E8
  • Spacegroup Number: 67
  • Spacegroup Symbol: Cmme
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -216.44300019
  • Final energy per atom: -7.730107149642857
  • 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.