Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-755943

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-755943
  • 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: 24
  • Number of elements: 3
  • Element list: ['Ca', 'Pb', 'I']
  • Chemical System: Ca-I-Pb
  • Density: 4.226084668387633
  • Atomic Density: 0.020228016143500414
  • Unit Cell Volume: 1186.4732472893336
  • Molar Volume: 29.771287096461066
  • Full Formula: Ca4 Pb4 I16
  • Reduced Formula: CaPbI4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -78.87745987
  • Final energy per atom: -3.2865608279166665
  • 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.