Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1216369

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-1216369
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 4
  • Element list: ['Zr', 'P', 'H', 'O']
  • Chemical System: H-O-P-Zr
  • Density: 2.9409925772911936
  • Atomic Density: 0.07646869514893397
  • Unit Cell Volume: 549.2443661840817
  • Molar Volume: 7.875302106660773
  • Full Formula: Zr4 P6 H6 O26
  • Reduced Formula: Zr2P3H3O13
  • Formula Anonymous: A2B3C3D13
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -332.2525926
  • Final energy per atom: -7.910776014285714
  • 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.