Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202124

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-1202124
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['Ba', 'Zr', 'Zn', 'S']
  • Chemical System: Ba-S-Zn-Zr
  • Density: 4.282968990788906
  • Atomic Density: 0.03964597294915041
  • Unit Cell Volume: 1362.055108831859
  • Molar Volume: 15.189791830115876
  • Full Formula: Ba12 Zr2 Zn12 S28
  • Reduced Formula: Ba6Zr(Zn3S7)2
  • Formula Anonymous: AB6C6D14
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -264.04158834
  • Final energy per atom: -4.8896590433333325
  • 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.