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  1. Third-Parties
  2. MatprojStructure
  3. mp-758597

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-758597
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 5
  • Element list: ['K', 'Ti', 'Si', 'H', 'O']
  • Chemical System: H-K-O-Si-Ti
  • Density: 2.595881845343617
  • Atomic Density: 0.0755753769113685
  • Unit Cell Volume: 952.691246044839
  • Molar Volume: 7.968389978474741
  • Full Formula: K8 Ti4 Si12 H8 O40
  • Reduced Formula: K2TiSi3(HO5)2
  • Formula Anonymous: AB2C2D3E10
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -534.91624956
  • Final energy per atom: -7.429392355
  • 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.