Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-756977

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-756977
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 4
  • Element list: ['Ni', 'H', 'S', 'O']
  • Chemical System: H-Ni-O-S
  • Density: 1.9932067282145862
  • Atomic Density: 0.11184098352251612
  • Unit Cell Volume: 822.5964856744873
  • Molar Volume: 5.384556331970746
  • Full Formula: Ni4 H48 S4 O36
  • Reduced Formula: NiH12SO9
  • Formula Anonymous: ABC9D12
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -502.67764628
  • Final energy per atom: -5.463887459565217
  • 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.