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  1. Third-Parties
  2. MatprojStructure
  3. mp-541093

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-541093
  • 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: 40
  • Number of elements: 5
  • Element list: ['Nb', 'Hg', 'S', 'O', 'F']
  • Chemical System: F-Hg-Nb-O-S
  • Density: 5.013694447362727
  • Atomic Density: 0.05624505797822432
  • Unit Cell Volume: 711.1735935179636
  • Molar Volume: 10.706968712400501
  • Full Formula: Nb4 Hg6 S2 O8 F20
  • Reduced Formula: Nb2Hg3S(O2F5)2
  • Formula Anonymous: AB2C3D4E10
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -229.01956938
  • Final energy per atom: -5.7254892345
  • 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.