Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-531778

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-531778
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 110
  • Number of elements: 3
  • Element list: ['Mg', 'As', 'O']
  • Chemical System: As-Mg-O
  • Density: 3.7902608457078117
  • Atomic Density: 0.09132216770217895
  • Unit Cell Volume: 1204.5268171768923
  • Molar Volume: 6.594390947485483
  • Full Formula: Mg34 As12 O64
  • Reduced Formula: Mg17(As3O16)2
  • Formula Anonymous: A6B17C32
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -713.83765081
  • Final energy per atom: -6.489433189181819
  • 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.