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  1. Third-Parties
  2. MatprojStructure
  3. mp-16455

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-16455
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Ba', 'Nd', 'Zn', 'S']
  • Chemical System: Ba-Nd-S-Zn
  • Density: 5.034831688987039
  • Atomic Density: 0.04188263071625128
  • Unit Cell Volume: 429.77243053205945
  • Molar Volume: 14.378611507952133
  • Full Formula: Ba2 Nd4 Zn2 S10
  • Reduced Formula: BaNd2ZnS5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -103.93180947
  • Final energy per atom: -5.773989415
  • 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.