Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200282

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-1200282
  • 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: 72
  • Number of elements: 5
  • Element list: ['P', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-P
  • Density: 1.354962574994883
  • Atomic Density: 0.10265384719895211
  • Unit Cell Volume: 701.38627985815
  • Molar Volume: 5.866454033942405
  • Full Formula: P4 H40 C8 N4 O16
  • Reduced Formula: PH10C2NO4
  • Formula Anonymous: ABC2D4E10
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -413.11203925
  • Final energy per atom: -5.737667211805555
  • 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.