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  1. Third-Parties
  2. MatprojStructure
  3. mp-984055

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-984055
  • 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: 21
  • Number of elements: 3
  • Element list: ['Ca', 'H', 'Cl']
  • Chemical System: Ca-Cl-H
  • Density: 2.1757432908779393
  • Atomic Density: 0.07568624349389488
  • Unit Cell Volume: 277.46125359879875
  • Molar Volume: 7.956717736276299
  • Full Formula: Ca7 H12 Cl2
  • Reduced Formula: Ca7(H6Cl)2
  • Formula Anonymous: A2B7C12
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -79.17763533
  • Final energy per atom: -3.770363587142857
  • 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.