Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-731858

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-731858
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 3
  • Element list: ['W', 'N', 'Cl']
  • Chemical System: Cl-N-W
  • Density: 3.5274753889792674
  • Atomic Density: 0.04245772125946085
  • Unit Cell Volume: 612.3738916912886
  • Molar Volume: 14.183852975053595
  • Full Formula: W4 N10 Cl12
  • Reduced Formula: W2N5Cl6
  • Formula Anonymous: A2B5C6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -176.22540698
  • Final energy per atom: -6.777900268461538
  • 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.