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  1. Third-Parties
  2. MatprojStructure
  3. mp-1048604

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-1048604
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['Y', 'Ti', 'Se', 'Cl', 'O']
  • Chemical System: Cl-O-Se-Ti-Y
  • Density: 3.5931967090668904
  • Atomic Density: 0.058601853525937324
  • Unit Cell Volume: 511.92920010152795
  • Molar Volume: 10.27636567388536
  • Full Formula: Y2 Ti6 Se4 Cl2 O16
  • Reduced Formula: YTi3Se2ClO8
  • Formula Anonymous: ABC2D3E8
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -235.64951363
  • Final energy per atom: -7.854983787666667
  • 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.