Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-861440

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-861440
  • 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: 21
  • Number of elements: 5
  • Element list: ['Rb', 'Ca', 'C', 'O', 'F']
  • Chemical System: C-Ca-F-O-Rb
  • Density: 3.0408881739887446
  • Atomic Density: 0.06266763709432514
  • Unit Cell Volume: 335.10119375318925
  • Molar Volume: 9.609650274408278
  • Full Formula: Rb3 Ca3 C3 O9 F3
  • Reduced Formula: RbCaCO3F
  • Formula Anonymous: ABCDE3
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -145.57273357
  • Final energy per atom: -6.932034931904762
  • 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.