Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-571135

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-571135
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 4
  • Element list: ['La', 'B', 'C', 'Cl']
  • Chemical System: B-C-Cl-La
  • Density: 5.150656060817135
  • Atomic Density: 0.04545614951551153
  • Unit Cell Volume: 351.9875785902221
  • Molar Volume: 13.248242150261747
  • Full Formula: La6 B2 C2 Cl6
  • Reduced Formula: La3BCCl3
  • Formula Anonymous: ABC3D3
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -99.40352599
  • Final energy per atom: -6.212720374375
  • 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.