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  1. Third-Parties
  2. MatprojStructure
  3. mp-532604

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-532604
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 5
  • Element list: ['Na', 'Zr', 'B', 'I', 'Cl']
  • Chemical System: B-Cl-I-Na-Zr
  • Density: 3.4952562125829587
  • Atomic Density: 0.03545447303955285
  • Unit Cell Volume: 2482.05635158722
  • Molar Volume: 16.985559913079875
  • Full Formula: Na4 Zr24 B4 I10 Cl46
  • Reduced Formula: Na2Zr12B2I5Cl23
  • Formula Anonymous: A2B2C5D12E23
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -513.6678577600001
  • Final energy per atom: -5.837134747272728
  • 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.