Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1247017

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-1247017
  • 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: 4
  • Element list: ['Zr', 'Cr', 'Cu', 'S']
  • Chemical System: Cr-Cu-S-Zr
  • Density: 4.297740336249192
  • Atomic Density: 0.054076736363634186
  • Unit Cell Volume: 517.7827266001502
  • Molar Volume: 11.136287366723932
  • Full Formula: Zr4 Cr4 Cu4 S16
  • Reduced Formula: ZrCrCuS4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -185.26841461
  • Final energy per atom: -6.616729093214286
  • 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.