Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1210188

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-1210188
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 4
  • Element list: ['Nd', 'Ti', 'Bi', 'O']
  • Chemical System: Bi-Nd-O-Ti
  • Density: 6.994049152159128
  • Atomic Density: 0.0767979056949629
  • Unit Cell Volume: 494.8051598038874
  • Molar Volume: 7.84154295029817
  • Full Formula: Nd4 Ti6 Bi4 O24
  • Reduced Formula: Nd2Ti3(BiO6)2
  • Formula Anonymous: A2B2C3D12
  • Spacegroup Number: 41
  • Spacegroup Symbol: Aea2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -320.83133077
  • Final energy per atom: -8.442929757105263
  • 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.