Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-27863

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-27863
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Al', 'Cl', 'O']
  • Chemical System: Al-Cl-O
  • Density: 2.6422782127521254
  • Atomic Density: 0.06086206410310281
  • Unit Cell Volume: 98.58357728117397
  • Molar Volume: 9.894736316859463
  • Full Formula: Al2 Cl2 O2
  • Reduced Formula: AlClO
  • Formula Anonymous: ABC
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -37.79528662
  • Final energy per atom: -6.2992144366666665
  • 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.