Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1019718

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-1019718
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Cs', 'Be', 'B', 'O']
  • Chemical System: B-Be-Cs-O
  • Density: 3.083757341652118
  • Atomic Density: 0.09140724026595141
  • Unit Cell Volume: 743.9235645026857
  • Molar Volume: 6.588253558994284
  • Full Formula: Cs4 Be16 B12 O36
  • Reduced Formula: CsBe4(BO3)3
  • Formula Anonymous: AB3C4D9
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -522.63045188
  • Final energy per atom: -7.6857419394117645
  • 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.