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  1. Third-Parties
  2. MatprojStructure
  3. mp-729562

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-729562
  • 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: 22
  • Number of elements: 4
  • Element list: ['Ca', 'P', 'I', 'O']
  • Chemical System: Ca-I-O-P
  • Density: 2.948530517576865
  • Atomic Density: 0.05992338269571943
  • Unit Cell Volume: 367.1354821825095
  • Molar Volume: 10.049734325879745
  • Full Formula: Ca2 P2 I2 O16
  • Reduced Formula: CaPIO8
  • Formula Anonymous: ABCD8
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -132.18699759
  • Final energy per atom: -6.008499890454545
  • 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.