Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195593

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-1195593
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 3
  • Element list: ['U', 'P', 'O']
  • Chemical System: O-P-U
  • Density: 3.74944434234879
  • Atomic Density: 0.06929824415180859
  • Unit Cell Volume: 981.2658434899939
  • Molar Volume: 8.69017798893658
  • Full Formula: U4 P16 O48
  • Reduced Formula: U(PO3)4
  • Formula Anonymous: AB4C12
  • Spacegroup Number: 97
  • Spacegroup Symbol: I422
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -561.99425661
  • Final energy per atom: -8.264621420735294
  • 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.