Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214176

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-1214176
  • 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: 68
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'Cl', 'O']
  • Chemical System: B-Ca-Cl-O
  • Density: 2.550377235124203
  • Atomic Density: 0.08324287043541248
  • Unit Cell Volume: 816.8867753396454
  • Molar Volume: 7.234422273643885
  • Full Formula: Ca8 B20 Cl4 O36
  • Reduced Formula: Ca2B5ClO9
  • Formula Anonymous: AB2C5D9
  • Spacegroup Number: 34
  • Spacegroup Symbol: Pnn2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -541.9397291299999
  • Final energy per atom: -7.9697018989705875
  • 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.