Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-697914

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-697914
  • 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: 38
  • Number of elements: 4
  • Element list: ['Zr', 'P', 'H', 'O']
  • Chemical System: H-O-P-Zr
  • Density: 2.340927585237918
  • Atomic Density: 0.08390960756577275
  • Unit Cell Volume: 452.86828412602944
  • Molar Volume: 7.176938296701639
  • Full Formula: Zr2 P4 H12 O20
  • Reduced Formula: ZrP2(H3O5)2
  • Formula Anonymous: AB2C6D10
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -262.95020245
  • Final energy per atom: -6.919742169736843
  • 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.