Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-674363

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-674363
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 3
  • Element list: ['Zr', 'Sc', 'O']
  • Chemical System: O-Sc-Zr
  • Density: 4.651096039544568
  • Atomic Density: 0.08244633154361469
  • Unit Cell Volume: 460.9058922154436
  • Molar Volume: 7.304316210617868
  • Full Formula: Zr6 Sc8 O24
  • Reduced Formula: Zr3Sc4O12
  • Formula Anonymous: A3B4C12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -367.8149814
  • Final energy per atom: -9.679341615789474
  • 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.