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  1. Third-Parties
  2. MatprojStructure
  3. mp-738680

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-738680
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 180
  • Number of elements: 6
  • Element list: ['Zr', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-Zr
  • Density: 1.4113992165959828
  • Atomic Density: 0.08465759516662649
  • Unit Cell Volume: 2126.2120621985155
  • Molar Volume: 7.113526846760742
  • Full Formula: Zr4 H108 C32 N8 Cl20 O8
  • Reduced Formula: ZrH27C8N2Cl5O2
  • Formula Anonymous: AB2C2D5E8F27
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -948.69481783
  • Final energy per atom: -5.270526765722223
  • 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.