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  1. Third-Parties
  2. MatprojStructure
  3. mp-731917

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-731917
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 4
  • Element list: ['Zr', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-N-Zr
  • Density: 2.1626262746475673
  • Atomic Density: 0.05172445567339272
  • Unit Cell Volume: 328.66464767351573
  • Molar Volume: 11.642733947798343
  • Full Formula: Zr1 C8 N2 Cl6
  • Reduced Formula: ZrC8(NCl3)2
  • Formula Anonymous: AB2C6D8
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -96.36265659
  • Final energy per atom: -5.668391564117647
  • 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.