Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1251643

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-1251643
  • 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: 36
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'V', 'O']
  • Chemical System: Al-Ca-O-V
  • Density: 3.54121537768324
  • Atomic Density: 0.08061763728426413
  • Unit Cell Volume: 446.55240729843234
  • Molar Volume: 7.470004037411141
  • Full Formula: Ca8 Al4 V4 O20
  • Reduced Formula: Ca2AlVO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 46
  • Spacegroup Symbol: Ima2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -280.61063782
  • Final energy per atom: -7.794739939444445
  • 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.