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  1. Third-Parties
  2. MatprojStructure
  3. mp-559113

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-559113
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 110
  • Number of elements: 6
  • Element list: ['Sc', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-S-Sc
  • Density: 1.7515601711413566
  • Atomic Density: 0.10224222330401271
  • Unit Cell Volume: 1075.876447570197
  • Molar Volume: 5.890072188760442
  • Full Formula: Sc2 H48 C6 S6 N18 O30
  • Reduced Formula: ScH24C3S3(N3O5)3
  • Formula Anonymous: AB3C3D9E15F24
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -679.0588290400001
  • Final energy per atom: -6.173262082181819
  • 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.