Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-677467

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-677467
  • 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: 31
  • Number of elements: 5
  • Element list: ['Rb', 'Te', 'H', 'N', 'Cl']
  • Chemical System: Cl-H-N-Rb-Te
  • Density: 2.8143656153714365
  • Atomic Density: 0.03583116757541051
  • Unit Cell Volume: 865.1685696470034
  • Molar Volume: 16.806990024329416
  • Full Formula: Rb5 Te3 H4 N1 Cl18
  • Reduced Formula: Rb5Te3H4NCl18
  • Formula Anonymous: AB3C4D5E18
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -114.80104542
  • Final energy per atom: -3.7032595296774193
  • 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.