Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1201894

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-1201894
  • 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: 56
  • Number of elements: 5
  • Element list: ['P', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-P
  • Density: 1.0475290680489724
  • Atomic Density: 0.08959285588537061
  • Unit Cell Volume: 625.0498373625803
  • Molar Volume: 6.721675183236724
  • Full Formula: P4 H34 C12 N2 O4
  • Reduced Formula: P2H17C6NO2
  • Formula Anonymous: AB2C2D6E17
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -307.49134305
  • Final energy per atom: -5.4909168401785715
  • 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.