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  1. Third-Parties
  2. MatprojStructure
  3. mp-1192701

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-1192701
  • 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: 30
  • Number of elements: 5
  • Element list: ['Ta', 'H', 'C', 'Se', 'Cl']
  • Chemical System: C-Cl-H-Se-Ta
  • Density: 2.532385557161227
  • Atomic Density: 0.04895873519574017
  • Unit Cell Volume: 612.76092774983
  • Molar Volume: 12.300441863792221
  • Full Formula: Ta2 H12 C4 Se2 Cl10
  • Reduced Formula: TaH6C2SeCl5
  • Formula Anonymous: ABC2D5E6
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -153.13792946
  • Final energy per atom: -5.104597648666667
  • 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.