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  1. Third-Parties
  2. MatprojStructure
  3. mp-721650

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-721650
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'I', 'O']
  • Chemical System: Ca-H-I-O
  • Density: 3.396137407996574
  • Atomic Density: 0.04559998854722599
  • Unit Cell Volume: 1403.5091244314217
  • Molar Volume: 13.206452351984964
  • Full Formula: Ca2 H28 I20 O14
  • Reduced Formula: CaH14I10O7
  • Formula Anonymous: AB7C10D14
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -261.76149022
  • Final energy per atom: -4.0900232846875
  • 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.