Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-769003

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-769003
  • 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: 30
  • Number of elements: 3
  • Element list: ['Ba', 'Y', 'Cl']
  • Chemical System: Ba-Cl-Y
  • Density: 2.484867469141058
  • Atomic Density: 0.028268959321909655
  • Unit Cell Volume: 1061.2346800028367
  • Molar Volume: 21.30301540790213
  • Full Formula: Ba2 Y6 Cl22
  • Reduced Formula: BaY3Cl11
  • Formula Anonymous: AB3C11
  • Spacegroup Number: 51
  • Spacegroup Symbol: Pmma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -164.81105548000002
  • Final energy per atom: -5.493701849333334
  • 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.