Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197638

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-1197638
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 5
  • Element list: ['Co', 'P', 'H', 'N', 'O']
  • Chemical System: Co-H-N-O-P
  • Density: 2.0034628117266107
  • Atomic Density: 0.10556947759568186
  • Unit Cell Volume: 663.070440379476
  • Molar Volume: 5.704433608229132
  • Full Formula: Co2 P6 H32 N8 O22
  • Reduced Formula: CoP3H16N4O11
  • Formula Anonymous: AB3C4D11E16
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -426.28668421
  • Final energy per atom: -6.089809774428571
  • 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.