Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-568488

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-568488
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 2
  • Element list: ['Mo', 'Se']
  • Chemical System: Mo-Se
  • Density: 6.072819426029648
  • Atomic Density: 0.04230292160187464
  • Unit Cell Volume: 1607.453987220273
  • Molar Volume: 14.2357561415643
  • Full Formula: Mo30 Se38
  • Reduced Formula: Mo15Se19
  • Formula Anonymous: A15B19
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -510.06427521
  • Final energy per atom: -7.500945223676471
  • 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.