Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-695948

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-695948
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 5
  • Element list: ['P', 'H', 'S', 'N', 'O']
  • Chemical System: H-N-O-P-S
  • Density: 1.6936723904477824
  • Atomic Density: 0.0811806077340983
  • Unit Cell Volume: 1330.3669806679304
  • Molar Volume: 7.418201129665254
  • Full Formula: P12 H48 S12 N12 O24
  • Reduced Formula: PH4SNO2
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -623.79525907
  • Final energy per atom: -5.775882028425927
  • 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.