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  1. Third-Parties
  2. MatprojStructure
  3. mp-557276

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-557276
  • 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: 32
  • Number of elements: 4
  • Element list: ['Ca', 'V', 'Cl', 'O']
  • Chemical System: Ca-Cl-O-V
  • Density: 2.9688666916728033
  • Atomic Density: 0.06203975004298963
  • Unit Cell Volume: 515.7983386107459
  • Molar Volume: 9.70690687152517
  • Full Formula: Ca8 V4 Cl4 O16
  • Reduced Formula: Ca2VClO4
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 57
  • Spacegroup Symbol: Pbcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -235.24294405
  • Final energy per atom: -7.3513420015625
  • 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.