Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227190

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-1227190
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 5
  • Element list: ['Ca', 'Zr', 'Ti', 'Ge', 'O']
  • Chemical System: Ca-Ge-O-Ti-Zr
  • Density: 4.048271106261413
  • Atomic Density: 0.07757262664145403
  • Unit Cell Volume: 412.5166490482033
  • Molar Volume: 7.763229145036876
  • Full Formula: Ca4 Zr1 Ti3 Ge4 O20
  • Reduced Formula: Ca4ZrTi3(GeO5)4
  • Formula Anonymous: AB3C4D4E20
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -255.8594557
  • Final energy per atom: -7.995607990625
  • 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.