Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204628

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-1204628
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 5
  • Element list: ['Na', 'Hf', 'H', 'S', 'O']
  • Chemical System: H-Hf-Na-O-S
  • Density: 2.583682005356052
  • Atomic Density: 0.06500974100324097
  • Unit Cell Volume: 1045.9970913683528
  • Molar Volume: 9.263443704074708
  • Full Formula: Na12 Hf2 H2 S10 O42
  • Reduced Formula: Na6HfHS5O21
  • Formula Anonymous: ABC5D6E21
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -439.77326102
  • Final energy per atom: -6.467253838529412
  • 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.