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  1. Third-Parties
  2. MatprojStructure
  3. mp-699455

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-699455
  • 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: 66
  • Number of elements: 6
  • Element list: ['Al', 'P', 'H', 'C', 'N', 'O']
  • Chemical System: Al-C-H-N-O-P
  • Density: 2.0889063883921675
  • Atomic Density: 0.0908444203120957
  • Unit Cell Volume: 726.5168270462535
  • Molar Volume: 6.629070601486537
  • Full Formula: Al6 P6 H18 C6 N2 O28
  • Reduced Formula: Al3P3H9C3NO14
  • Formula Anonymous: AB3C3D3E9F14
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -455.56969937
  • Final energy per atom: -6.902571202575758
  • 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.