Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1019525

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-1019525
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['Ba', 'Zn', 'B', 'P', 'O']
  • Chemical System: B-Ba-O-P-Zn
  • Density: 4.163878578073667
  • Atomic Density: 0.07652634540450926
  • Unit Cell Volume: 627.2349704703347
  • Molar Volume: 7.869369337014164
  • Full Formula: Ba6 Zn2 B10 P2 O28
  • Reduced Formula: Ba3ZnB5PO14
  • Formula Anonymous: ABC3D5E14
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -375.03098657
  • Final energy per atom: -7.813145553541666
  • 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.