Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-723480

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-723480
  • 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: 80
  • Number of elements: 5
  • Element list: ['Ba', 'Zn', 'P', 'H', 'O']
  • Chemical System: Ba-H-O-P-Zn
  • Density: 2.7798029968063016
  • Atomic Density: 0.08815945222945913
  • Unit Cell Volume: 907.4466546341291
  • Molar Volume: 6.83096435799729
  • Full Formula: Ba2 Zn6 P8 H28 O36
  • Reduced Formula: BaZn3P4(H7O9)2
  • Formula Anonymous: AB3C4D14E18
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -461.06427425
  • Final energy per atom: -5.763303428125
  • 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.