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  1. Third-Parties
  2. MatprojStructure
  3. mp-23414

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-23414
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Sc', 'N', 'Cl']
  • Chemical System: Cl-N-Sc
  • Density: 2.7277035350095318
  • Atomic Density: 0.04444557750252878
  • Unit Cell Volume: 494.98738088729493
  • Molar Volume: 13.549471282395562
  • Full Formula: Sc8 N2 Cl12
  • Reduced Formula: Sc4NCl6
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 55
  • Spacegroup Symbol: Pbam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -140.68611261
  • Final energy per atom: -6.394823300454546
  • 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.