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  1. Third-Parties
  2. MatprojStructure
  3. mp-17501

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-17501
  • 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: 28
  • Number of elements: 3
  • Element list: ['Ba', 'Sc', 'Te']
  • Chemical System: Ba-Sc-Te
  • Density: 5.358173752532896
  • Atomic Density: 0.030621183241582025
  • Unit Cell Volume: 914.3996748622505
  • Molar Volume: 19.66658411756681
  • Full Formula: Ba4 Sc8 Te16
  • Reduced Formula: Ba(ScTe2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -154.60906986
  • Final energy per atom: -5.521752495
  • 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.