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  1. Third-Parties
  2. MatprojStructure
  3. mp-30113

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-30113
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 3
  • Element list: ['Zr', 'Se', 'Cl']
  • Chemical System: Cl-Se-Zr
  • Density: 2.96107630794894
  • Atomic Density: 0.03164857993150041
  • Unit Cell Volume: 1390.2677496188699
  • Molar Volume: 19.02815473248471
  • Full Formula: Zr4 Se16 Cl24
  • Reduced Formula: Zr(Se2Cl3)2
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 56
  • Spacegroup Symbol: Pccn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -189.22052639
  • Final energy per atom: -4.300466508863637
  • 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.