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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199050

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-1199050
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'N', 'O', 'F']
  • Chemical System: Cu-F-H-N-O
  • Density: 1.5126680401103916
  • Atomic Density: 0.12324502078445651
  • Unit Cell Volume: 730.2526254379169
  • Molar Volume: 4.886315667496325
  • Full Formula: Cu3 H60 N18 O3 F6
  • Reduced Formula: CuH20N6OF2
  • Formula Anonymous: ABC2D6E20
  • Spacegroup Number: 154
  • Spacegroup Symbol: P3_221
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -456.11157433000005
  • Final energy per atom: -5.067906381444445
  • 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.