Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-545500

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-545500
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Ba', 'Sb', 'Cl', 'O']
  • Chemical System: Ba-Cl-O-Sb
  • Density: 4.9611910576658405
  • Atomic Density: 0.04574799517980991
  • Unit Cell Volume: 218.58881379819084
  • Molar Volume: 13.163726052541355
  • Full Formula: Ba2 Sb2 Cl2 O4
  • Reduced Formula: BaSbClO2
  • Formula Anonymous: ABCD2
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -60.59967645
  • Final energy per atom: -6.0599676449999995
  • 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.