Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-27754

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-27754
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['W', 'Cl', 'O']
  • Chemical System: Cl-O-W
  • Density: 3.5001503781661434
  • Atomic Density: 0.03701737782857261
  • Unit Cell Volume: 162.08603504510734
  • Molar Volume: 16.268415304532155
  • Full Formula: W1 Cl4 O1
  • Reduced Formula: WCl4O
  • Formula Anonymous: ABC4
  • Spacegroup Number: 79
  • Spacegroup Symbol: I4
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -33.7211339
  • Final energy per atom: -5.620188983333333
  • 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.