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  1. Third-Parties
  2. MatprojStructure
  3. mp-759651

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-759651
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Sc', 'H', 'Br', 'N']
  • Chemical System: Br-H-N-Sc
  • Density: 2.6694409858920856
  • Atomic Density: 0.06052446483660793
  • Unit Cell Volume: 793.0677310337395
  • Molar Volume: 9.94992814270625
  • Full Formula: Sc4 H24 Br12 N8
  • Reduced Formula: ScH6Br3N2
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -244.98574889
  • Final energy per atom: -5.103869768541666
  • 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.