Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195620

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-1195620
  • 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: 36
  • Number of elements: 4
  • Element list: ['Li', 'H', 'Cl', 'O']
  • Chemical System: Cl-H-Li-O
  • Density: 2.1500345666622414
  • Atomic Density: 0.09366869198393286
  • Unit Cell Volume: 384.3333267232464
  • Molar Volume: 6.429192756351276
  • Full Formula: Li4 H8 Cl4 O20
  • Reduced Formula: LiH2ClO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -180.85245691
  • Final energy per atom: -5.023679358611111
  • 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.