Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1235580

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-1235580
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 6
  • Element list: ['Ba', 'Li', 'V', 'Ni', 'H', 'O']
  • Chemical System: Ba-H-Li-Ni-O-V
  • Density: 4.46586081907538
  • Atomic Density: 0.08746163605105652
  • Unit Cell Volume: 217.2381041318342
  • Molar Volume: 6.885465481670754
  • Full Formula: Ba1 Li1 V2 Ni3 H2 O10
  • Reduced Formula: BaLiV2Ni3(HO5)2
  • Formula Anonymous: ABC2D2E3F10
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -131.64164621
  • Final energy per atom: -6.928507695263158
  • 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.