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TmH4IrPt2

Alexandria ALEX

Alex-ID: agm004785960 · Space group: C2 (#5)

Basic Information

Formula
TmH4IrPt2
Alex-ID
agm004785960
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
84.32
ų
Cell a
4.5481
Å
Cell b
4.6005
Å
Cell c
5.0304
Å
α angle
111.65
°
β angle
111.26
°
γ angle
101.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH4IrPt2
Tm
1.00 · 12.5%
H
4.00 · 50.0%
Ir
1.00 · 12.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2045
eV/atom
Formation energy
-0.3689
eV/atom
Corrected total energy
-41.4190
eV
Raw total energy
-41.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2875
eV
DOS at Fermi level
1.8552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

TmH6Ir H3Pt TmPt3 Ir

Computed at

2022-07-14 08:53:24.701086

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004785960).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004785960
data_agm004785960
_cell_length_a     4.54813
_cell_length_b     4.60050
_cell_length_c     5.03039
_cell_angle_alpha  111.64573
_cell_angle_beta   111.25955
_cell_angle_gamma  101.29525
_cell_volume       84.31566
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.96042 0.46041 0.92079 1.00000
  H1 H 0.54373 0.64350 0.67498 1.00000
  H2 H 0.90019 0.41118 0.36584 1.00000
  H3 H 0.46571 0.95468 0.36643 1.00000
  H4 H 0.13142 0.03163 0.67491 1.00000
  Ir1 Ir 0.70985 0.70984 0.41962 1.00000
  Pt1 Pt 0.47660 0.97661 0.95330 1.00000
  Pt2 Pt 0.19915 0.19919 0.39824 1.00000
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