Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-684640

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-684640
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 2
  • Element list: ['Mo', 'Cl']
  • Chemical System: Cl-Mo
  • Density: 3.021296510525533
  • Atomic Density: 0.035975803875193196
  • Unit Cell Volume: 889.4867258842636
  • Molar Volume: 16.73941958570803
  • Full Formula: Mo8 Cl24
  • Reduced Formula: MoCl3
  • Formula Anonymous: AB3
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -172.18265771
  • Final energy per atom: -5.3807080534375
  • 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.