Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1209995

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-1209995
  • 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: 92
  • Number of elements: 4
  • Element list: ['Rb', 'Zr', 'B', 'Cl']
  • Chemical System: B-Cl-Rb-Zr
  • Density: 2.889822298625778
  • Atomic Density: 0.03405317523468515
  • Unit Cell Volume: 2701.6570221708025
  • Molar Volume: 17.684520513864143
  • Full Formula: Rb4 Zr24 B4 Cl60
  • Reduced Formula: RbZr6BCl15
  • Formula Anonymous: ABC6D15
  • Spacegroup Number: 51
  • Spacegroup Symbol: Pmma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -547.30572245
  • Final energy per atom: -5.948975244021739
  • 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.