Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-568105

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-568105
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 4
  • Element list: ['Ba', 'Zr', 'B', 'Cl']
  • Chemical System: B-Ba-Cl-Zr
  • Density: 3.4117417422332044
  • Atomic Density: 0.037212956677801085
  • Unit Cell Volume: 698.6813820012848
  • Molar Volume: 16.182913956934875
  • Full Formula: Ba2 Zr6 B1 Cl17
  • Reduced Formula: Ba2Zr6BCl17
  • Formula Anonymous: AB2C6D17
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -153.6743453
  • Final energy per atom: -5.9105517423076925
  • 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.