Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-755056

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-755056
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Ca', 'Pb', 'I']
  • Chemical System: Ca-I-Pb
  • Density: 4.588204747866585
  • Atomic Density: 0.021961292068703436
  • Unit Cell Volume: 273.20796887677074
  • Molar Volume: 27.42161408882688
  • Full Formula: Ca1 Pb1 I4
  • Reduced Formula: CaPbI4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -19.95933717
  • Final energy per atom: -3.326556195
  • 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.