Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-560714

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-560714
  • 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: 112
  • Number of elements: 4
  • Element list: ['Ba', 'V', 'As', 'O']
  • Chemical System: As-Ba-O-V
  • Density: 4.013244768843254
  • Atomic Density: 0.07162743631224537
  • Unit Cell Volume: 1563.6466383043305
  • Molar Volume: 8.407589423901328
  • Full Formula: Ba4 V16 As16 O76
  • Reduced Formula: BaV4As4O19
  • Formula Anonymous: AB4C4D19
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -831.03360503
  • Final energy per atom: -7.419942902053571
  • 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.