Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1234135

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-1234135
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 43
  • Number of elements: 5
  • Element list: ['Ba', 'Mg', 'As', 'Cl', 'O']
  • Chemical System: As-Ba-Cl-Mg-O
  • Density: 4.676355464652429
  • Atomic Density: 0.05260442424064647
  • Unit Cell Volume: 817.4217401047931
  • Molar Volume: 11.447973905105119
  • Full Formula: Ba10 Mg1 As6 Cl2 O24
  • Reduced Formula: Ba10MgAs6(ClO12)2
  • Formula Anonymous: AB2C6D10E24
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -286.72812391
  • Final energy per atom: -6.668095904883722
  • 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.