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  1. Third-Parties
  2. MatprojStructure
  3. mp-980193

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-980193
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 3
  • Element list: ['Ti', 'H', 'Pd']
  • Chemical System: H-Pd-Ti
  • Density: 5.997988288928956
  • Atomic Density: 0.12262976277154634
  • Unit Cell Volume: 57.082390455575464
  • Molar Volume: 4.9108312891536565
  • Full Formula: Ti2 H4 Pd1
  • Reduced Formula: Ti2H4Pd
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -37.10854508
  • Final energy per atom: -5.301220725714286
  • 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.