Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1205173

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-1205173
  • 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: 100
  • Number of elements: 5
  • Element list: ['Re', 'P', 'N', 'Cl', 'O']
  • Chemical System: Cl-N-O-P-Re
  • Density: 2.548116895624373
  • Atomic Density: 0.035748112211154405
  • Unit Cell Volume: 2797.350512086544
  • Molar Volume: 16.84603853884325
  • Full Formula: Re8 P12 N8 Cl60 O12
  • Reduced Formula: Re2P3N2(Cl5O)3
  • Formula Anonymous: A2B2C3D3E15
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -532.7000614
  • Final energy per atom: -5.327000614
  • 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.