Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-572634

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-572634
  • 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: 72
  • Number of elements: 4
  • Element list: ['Al', 'Ag', 'Cl', 'O']
  • Chemical System: Ag-Al-Cl-O
  • Density: 2.4369390147933654
  • Atomic Density: 0.037195695825619705
  • Unit Cell Volume: 1935.7078393572551
  • Molar Volume: 16.190423720617858
  • Full Formula: Al16 Ag8 Cl40 O8
  • Reduced Formula: Al2AgCl5O
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -340.5859517
  • Final energy per atom: -4.730360440277778
  • 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.