Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1147562

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-1147562
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 4
  • Element list: ['La', 'Bi', 'C', 'O']
  • Chemical System: Bi-C-La-O
  • Density: 7.453593561130449
  • Atomic Density: 0.05126661178525994
  • Unit Cell Volume: 136.54110845711526
  • Molar Volume: 11.746711066502492
  • Full Formula: La1 Bi2 C2 O2
  • Reduced Formula: LaBi2(CO)2
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -43.4143827
  • Final energy per atom: -6.202054671428571
  • 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.