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HoTa(H3Pt)2

Alexandria ALEX

Alex-ID: agm007806049 · Space group: C2/c (#15)

Basic Information

Formula
HoTa(H3Pt)2
Alex-ID
agm007806049
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
192.51
ų
Cell a
6.0179
Å
Cell b
6.0179
Å
Cell c
5.6774
Å
α angle
77.82
°
β angle
77.82
°
γ angle
98.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTa(H3Pt)2
Ho
2.00 · 10.0%
Ta
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-0.3578
eV/atom
Corrected total energy
-103.2477
eV
Raw total energy
-103.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2062
eV
DOS at Fermi level
4.6136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_507_spg15

Decomposition

HoH11 TaPt2 HoH3

Computed at

2024-03-15 21:31:03.565554

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: agm007806049).

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 agm007806049
data_agm007806049
_cell_length_a     6.01794
_cell_length_b     6.01794
_cell_length_c     5.67741
_cell_angle_alpha  77.82179
_cell_angle_beta   77.82179
_cell_angle_gamma  98.39731
_cell_volume       192.51498
_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
  Ho1 Ho 0.67020 0.32980 0.75000 1.00000
  Ho2 Ho 0.32980 0.67020 0.25000 1.00000
  Ta1 Ta 0.02630 0.97370 0.75000 1.00000
  Ta2 Ta 0.97370 0.02630 0.25000 1.00000
  H1 H 0.79425 0.04017 0.98756 1.00000
  H2 H 0.95983 0.20575 0.51244 1.00000
  H3 H 0.20575 0.95983 0.01244 1.00000
  H4 H 0.04017 0.79425 0.48756 1.00000
  H5 H 0.70103 0.69623 0.89737 1.00000
  H6 H 0.30377 0.29897 0.60263 1.00000
  H7 H 0.29897 0.30377 0.10263 1.00000
  H8 H 0.69623 0.70103 0.39737 1.00000
  H9 H 0.33615 0.90921 0.55472 1.00000
  H10 H 0.09079 0.66385 0.94528 1.00000
  H11 H 0.66385 0.09079 0.44528 1.00000
  H12 H 0.90921 0.33615 0.05472 1.00000
  Pt1 Pt 0.81498 0.55881 0.18273 1.00000
  Pt2 Pt 0.44119 0.18502 0.31727 1.00000
  Pt3 Pt 0.18502 0.44119 0.81727 1.00000
  Pt4 Pt 0.55881 0.81498 0.68273 1.00000
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