Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204101

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-1204101
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 5
  • Element list: ['Al', 'P', 'C', 'N', 'O']
  • Chemical System: Al-C-N-O-P
  • Density: 1.9823589581855212
  • Atomic Density: 0.06454340302580884
  • Unit Cell Volume: 1487.371218428205
  • Molar Volume: 9.330373791403495
  • Full Formula: Al12 P12 C16 N4 O52
  • Reduced Formula: Al3P3C4NO13
  • Formula Anonymous: AB3C3D4E13
  • Spacegroup Number: 18
  • Spacegroup Symbol: P2_12_12
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -738.85637793
  • Final energy per atom: -7.6964206034375
  • 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.