Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196878

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-1196878
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 152
  • Number of elements: 4
  • Element list: ['P', 'H', 'N', 'O']
  • Chemical System: H-N-O-P
  • Density: 1.6014077991482383
  • Atomic Density: 0.10649030167851782
  • Unit Cell Volume: 1427.3600281354336
  • Molar Volume: 5.655107239887593
  • Full Formula: P16 H80 N48 O8
  • Reduced Formula: P2H10N6O
  • Formula Anonymous: AB2C6D10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -897.55253278
  • Final energy per atom: -5.9049508735526315
  • 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.