Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-578781

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-578781
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 77
  • Number of elements: 4
  • Element list: ['Ba', 'P', 'W', 'O']
  • Chemical System: Ba-O-P-W
  • Density: 6.125769681061872
  • Atomic Density: 0.06930486814766626
  • Unit Cell Volume: 1111.0330638814276
  • Molar Volume: 8.68934740221822
  • Full Formula: Ba1 P4 W16 O56
  • Reduced Formula: BaP4(W2O7)8
  • Formula Anonymous: AB4C16D56
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -686.3270063800001
  • Final energy per atom: -8.913337745194806
  • 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.