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  1. Third-Parties
  2. MatprojStructure
  3. mp-29420

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-29420
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 3
  • Element list: ['Hf', 'Se', 'Cl']
  • Chemical System: Cl-Hf-Se
  • Density: 3.4238887648431855
  • Atomic Density: 0.03207852098464759
  • Unit Cell Volume: 1371.634310106064
  • Molar Volume: 18.773124742509562
  • Full Formula: Hf4 Se16 Cl24
  • Reduced Formula: Hf(Se2Cl3)2
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 138
  • Spacegroup Symbol: P4_2/ncm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -196.15048625
  • Final energy per atom: -4.457965596590909
  • 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.