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  1. Third-Parties
  2. MatprojStructure
  3. mp-29357

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-29357
  • 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: 42
  • Number of elements: 3
  • Element list: ['Zr', 'C', 'Cl']
  • Chemical System: C-Cl-Zr
  • Density: 3.216888894882667
  • Atomic Density: 0.0385360409443488
  • Unit Cell Volume: 1089.8888150096586
  • Molar Volume: 15.627294896994677
  • Full Formula: Zr12 C2 Cl28
  • Reduced Formula: Zr6CCl14
  • Formula Anonymous: AB6C14
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -264.03650558
  • Final energy per atom: -6.286583466190476
  • 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.