Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-675781

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-675781
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 31
  • Number of elements: 3
  • Element list: ['Cu', 'Mo', 'S']
  • Chemical System: Cu-Mo-S
  • Density: 5.635070548039845
  • Atomic Density: 0.05671237997739898
  • Unit Cell Volume: 546.6178639012173
  • Molar Volume: 10.61874102691501
  • Full Formula: Cu3 Mo12 S16
  • Reduced Formula: Cu3(Mo3S4)4
  • Formula Anonymous: A3B12C16
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -235.29411719
  • Final energy per atom: -7.590132812580645
  • 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.