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  1. Third-Parties
  2. MatprojStructure
  3. mp-1234876

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-1234876
  • 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: 19
  • Number of elements: 6
  • Element list: ['Ca', 'Al', 'H', 'Pb', 'O', 'F']
  • Chemical System: Al-Ca-F-H-O-Pb
  • Density: 4.2813008951081
  • Atomic Density: 0.0709481691145052
  • Unit Cell Volume: 267.8011319691052
  • Molar Volume: 8.488084802133093
  • Full Formula: Ca1 Al2 H4 Pb2 O4 F6
  • Reduced Formula: CaAl2H4Pb2(O2F3)2
  • Formula Anonymous: AB2C2D4E4F6
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -108.88744887
  • Final energy per atom: -5.730918361578947
  • 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.