Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-733822

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-733822
  • 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: 68
  • Number of elements: 5
  • Element list: ['Sc', 'Re', 'H', 'N', 'O']
  • Chemical System: H-N-O-Re-Sc
  • Density: 4.053429614113439
  • Atomic Density: 0.07332745287687312
  • Unit Cell Volume: 927.3470894206752
  • Molar Volume: 8.212668685099432
  • Full Formula: Sc2 Re8 H16 N2 O40
  • Reduced Formula: ScRe4H8NO20
  • Formula Anonymous: ABC4D8E20
  • Spacegroup Number: 118
  • Spacegroup Symbol: P-4n2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -492.45861918
  • Final energy per atom: -7.242038517352942
  • 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.