Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1100806

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-1100806
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 3
  • Element list: ['Zr', 'Sc', 'O']
  • Chemical System: O-Sc-Zr
  • Density: 5.63275355638917
  • Atomic Density: 0.08754315576358912
  • Unit Cell Volume: 331.2651885467174
  • Molar Volume: 6.879053773504387
  • Full Formula: Zr8 Sc2 O19
  • Reduced Formula: Zr8Sc2O19
  • Formula Anonymous: A2B8C19
  • Spacegroup Number: 25
  • Spacegroup Symbol: Pmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -282.77160379
  • Final energy per atom: -9.750744958275861
  • 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.