Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195180

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-1195180
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 5
  • Element list: ['La', 'B', 'H', 'C', 'O']
  • Chemical System: B-C-H-La-O
  • Density: 2.8800375091408696
  • Atomic Density: 0.09651311455980711
  • Unit Cell Volume: 725.290032543945
  • Molar Volume: 6.239712382578026
  • Full Formula: La4 B10 H18 C8 O30
  • Reduced Formula: La2B5H9C4O15
  • Formula Anonymous: A2B4C5D9E15
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -514.86537144
  • Final energy per atom: -7.355219592
  • 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.