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  1. Third-Parties
  2. MatprojStructure
  3. mp-560057

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-560057
  • 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: 54
  • Number of elements: 5
  • Element list: ['Zr', 'Mo', 'Se', 'Cl', 'O']
  • Chemical System: Cl-Mo-O-Se-Zr
  • Density: 3.0588295583332603
  • Atomic Density: 0.03446402961978255
  • Unit Cell Volume: 1566.8510210716533
  • Molar Volume: 17.473698886746707
  • Full Formula: Zr2 Mo4 Se16 Cl28 O4
  • Reduced Formula: ZrMo2Se8(Cl7O)2
  • Formula Anonymous: AB2C2D8E14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -248.34982257000004
  • Final energy per atom: -4.599070788333334
  • 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.