Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-769007

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-769007
  • 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: 30
  • Number of elements: 3
  • Element list: ['Y', 'Sc', 'O']
  • Chemical System: O-Sc-Y
  • Density: 4.400674911679916
  • Atomic Density: 0.07286233724797371
  • Unit Cell Volume: 411.7353509797587
  • Molar Volume: 8.265094131560371
  • Full Formula: Y6 Sc6 O18
  • Reduced Formula: YScO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 185
  • Spacegroup Symbol: P6_3cm
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -284.35364426
  • Final energy per atom: -9.478454808666667
  • 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.