Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-647350

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-647350
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 74
  • Number of elements: 5
  • Element list: ['Rb', 'Hf', 'Fe', 'Mo', 'O']
  • Chemical System: Fe-Hf-Mo-O-Rb
  • Density: 3.8819810611815475
  • Atomic Density: 0.053351024467546186
  • Unit Cell Volume: 1387.0399067034737
  • Molar Volume: 11.287769672845387
  • Full Formula: Rb10 Hf2 Fe2 Mo12 O48
  • Reduced Formula: Rb5HfFe(MoO4)6
  • Formula Anonymous: ABC5D6E24
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -578.2323463500001
  • Final energy per atom: -7.813950626351352
  • 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.