Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195834

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-1195834
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['La', 'B', 'H', 'C', 'O']
  • Chemical System: B-C-H-La-O
  • Density: 2.7163707703143603
  • Atomic Density: 0.08568011723443908
  • Unit Cell Volume: 746.9644307894952
  • Molar Volume: 7.028632726449403
  • Full Formula: La4 B10 H14 C8 O28
  • Reduced Formula: La2B5H7(C2O7)2
  • Formula Anonymous: A2B4C5D7E14
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -483.59887958
  • Final energy per atom: -7.5562324934375
  • 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.