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  1. Third-Parties
  2. MatprojStructure
  3. mp-16454

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-16454
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Ba', 'Pr', 'Zn', 'S']
  • Chemical System: Ba-Pr-S-Zn
  • Density: 4.917357723314304
  • Atomic Density: 0.041328419649745166
  • Unit Cell Volume: 435.5356472022997
  • Molar Volume: 14.571427630277496
  • Full Formula: Ba2 Pr4 Zn2 S10
  • Reduced Formula: BaPr2ZnS5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -103.98564612
  • Final energy per atom: -5.77698034
  • 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.