Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228648

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-1228648
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 129
  • Number of elements: 5
  • Element list: ['Ca', 'Mg', 'B', 'C', 'O']
  • Chemical System: B-C-Ca-Mg-O
  • Density: 2.615946454706124
  • Atomic Density: 0.0783631188421792
  • Unit Cell Volume: 1646.1825652932707
  • Molar Volume: 7.684917151049587
  • Full Formula: Ca24 Mg8 B16 C8 O73
  • Reduced Formula: Ca24Mg8B16C8O73
  • Formula Anonymous: A8B8C16D24E73
  • Spacegroup Number: 21
  • Spacegroup Symbol: C222
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -989.88670654
  • Final energy per atom: -7.673540360775194
  • 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.