Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199434

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-1199434
  • 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: 64
  • Number of elements: 5
  • Element list: ['Tc', 'As', 'H', 'O', 'F']
  • Chemical System: As-F-H-O-Tc
  • Density: 2.737739871521904
  • Atomic Density: 0.06645990896537154
  • Unit Cell Volume: 962.9865733542719
  • Molar Volume: 9.06131358551483
  • Full Formula: Tc4 As4 H8 O8 F40
  • Reduced Formula: TcAsH2(OF5)2
  • Formula Anonymous: ABC2D2E10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -342.22798657
  • Final energy per atom: -5.34731229015625
  • 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.