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  1. Third-Parties
  2. MatprojStructure
  3. mp-706305

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-706305
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 118
  • Number of elements: 5
  • Element list: ['P', 'H', 'N', 'Cl', 'O']
  • Chemical System: Cl-H-N-O-P
  • Density: 1.7014790144117187
  • Atomic Density: 0.0930733345516696
  • Unit Cell Volume: 1267.8174749878804
  • Molar Volume: 6.470318044376945
  • Full Formula: P12 H52 N14 Cl2 O38
  • Reduced Formula: P6H26N7ClO19
  • Formula Anonymous: AB6C7D19E26
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -702.15594902
  • Final energy per atom: -5.950474144237288
  • 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.