Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-6709

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-6709
  • 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: 52
  • Number of elements: 4
  • Element list: ['Ca', 'La', 'B', 'O']
  • Chemical System: B-Ca-La-O
  • Density: 4.397013342819205
  • Atomic Density: 0.08284816361160441
  • Unit Cell Volume: 627.6542259135415
  • Molar Volume: 7.268888648192666
  • Full Formula: Ca6 La6 B10 O30
  • Reduced Formula: Ca3La3(BO3)5
  • Formula Anonymous: A3B3C5D15
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -435.0084660300001
  • Final energy per atom: -8.365547423653847
  • 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.