Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1181919

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-1181919
  • 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: 100
  • Number of elements: 5
  • Element list: ['K', 'U', 'Cr', 'H', 'O']
  • Chemical System: Cr-H-K-O-U
  • Density: 3.6067512540417206
  • Atomic Density: 0.05824701034701617
  • Unit Cell Volume: 1716.8263127022917
  • Molar Volume: 10.338969715564977
  • Full Formula: K8 U8 Cr8 H8 O68
  • Reduced Formula: K2U2Cr2H2O17
  • Formula Anonymous: A2B2C2D2E17
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -741.35146975
  • Final energy per atom: -7.4135146975
  • 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.