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  1. Third-Parties
  2. MatprojStructure
  3. mp-571473

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-571473
  • 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: 120
  • Number of elements: 4
  • Element list: ['K', 'Sm', 'As', 'Se']
  • Chemical System: As-K-Se-Sm
  • Density: 4.757871925663888
  • Atomic Density: 0.034677157198551155
  • Unit Cell Volume: 3460.4912770938936
  • Molar Volume: 17.366304641176328
  • Full Formula: K16 Sm16 As16 Se72
  • Reduced Formula: K2Sm2As2Se9
  • Formula Anonymous: A2B2C2D9
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -571.77239218
  • Final energy per atom: -4.764769934833334
  • 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.