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  1. Third-Parties
  2. MatprojStructure
  3. mp-696020

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-696020
  • 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: 44
  • Number of elements: 6
  • Element list: ['Ca', 'Re', 'H', 'C', 'N', 'O']
  • Chemical System: C-Ca-H-N-O-Re
  • Density: 3.5953104466966193
  • Atomic Density: 0.07700691661453168
  • Unit Cell Volume: 571.3772468030089
  • Molar Volume: 7.820259562065864
  • Full Formula: Ca2 Re4 H12 C2 N4 O20
  • Reduced Formula: CaRe2H6C(NO5)2
  • Formula Anonymous: ABC2D2E6F10
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -319.20653226
  • Final energy per atom: -7.254693915000001
  • 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.