Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1198636

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-1198636
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 4
  • Element list: ['Ba', 'V', 'Cl', 'O']
  • Chemical System: Ba-Cl-O-V
  • Density: 4.232936295909334
  • Atomic Density: 0.05376564650225749
  • Unit Cell Volume: 1859.9236967382367
  • Molar Volume: 11.200722304617216
  • Full Formula: Ba20 V16 Cl8 O56
  • Reduced Formula: Ba5V4(ClO7)2
  • Formula Anonymous: A2B4C5D14
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -767.8398286500001
  • Final energy per atom: -7.678398286500001
  • 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.