Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228014

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-1228014
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Ca', 'Ti', 'Pb', 'O']
  • Chemical System: Ca-O-Pb-Ti
  • Density: 5.6330996708578835
  • Atomic Density: 0.0772725969360473
  • Unit Cell Volume: 129.4119829863651
  • Molar Volume: 7.7933717757461585
  • Full Formula: Ca1 Ti2 Pb1 O6
  • Reduced Formula: CaTi2PbO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -82.52695934
  • Final energy per atom: -8.252695934
  • 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.