Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1226437

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-1226437
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 6
  • Element list: ['Cr', 'H', 'Pb', 'Cl', 'O', 'F']
  • Chemical System: Cl-Cr-F-H-O-Pb
  • Density: 5.9076608768034085
  • Atomic Density: 0.06191282583836804
  • Unit Cell Volume: 646.0696868275002
  • Molar Volume: 9.72680648711081
  • Full Formula: Cr4 H4 Pb8 Cl2 O20 F2
  • Reduced Formula: Cr2H2Pb4ClO10F
  • Formula Anonymous: ABC2D2E4F10
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -257.01561914
  • Final energy per atom: -6.425390478500001
  • 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.