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  1. Third-Parties
  2. MatprojStructure
  3. mp-570558

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-570558
  • 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: 9
  • Number of elements: 3
  • Element list: ['Rb', 'Nb', 'Cl']
  • Chemical System: Cl-Nb-Rb
  • Density: 2.8874405155492253
  • Atomic Density: 0.03283892177453963
  • Unit Cell Volume: 274.06502752407044
  • Molar Volume: 18.33842414603585
  • Full Formula: Rb2 Nb1 Cl6
  • Reduced Formula: Rb2NbCl6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -41.34778669
  • Final energy per atom: -4.594198521111111
  • 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.