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HoAs(H3Pt)2

Alexandria ALEX

Alex-ID: agm007706207 · Space group: P-1 (#2)

Basic Information

Formula
HoAs(H3Pt)2
Alex-ID
agm007706207
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.75
ų
Cell a
5.2957
Å
Cell b
6.4258
Å
Cell c
7.2044
Å
α angle
106.32
°
β angle
102.85
°
γ angle
104.79
°

Composition

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

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.3169
eV/atom
Corrected total energy
-88.0239
eV
Raw total energy
-88.0239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
3.8509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1265_spg15

Decomposition

HoH11 HoH3Pt Ho(H3Pt)4 As2Pt

Computed at

2025-05-29 03:15:48

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: agm007706207).

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 agm007706207
data_agm007706207
_cell_length_a     5.29569
_cell_length_b     6.42582
_cell_length_c     7.20441
_cell_angle_alpha  106.31958
_cell_angle_beta   102.85271
_cell_angle_gamma  104.78883
_cell_volume       215.75397
_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 0.74216 0.17672 0.91026 1.00000
  Ho2 Ho 0.25784 0.82328 0.08974 1.00000
  As1 As 0.78158 0.68964 0.22159 1.00000
  As2 As 0.21842 0.31036 0.77841 1.00000
  H1 H 0.86623 0.48703 0.81515 1.00000
  H2 H 0.60887 0.05016 0.46906 1.00000
  H3 H 0.13377 0.51297 0.18485 1.00000
  H4 H 0.39113 0.94984 0.53094 1.00000
  H5 H 0.90579 0.84518 0.79339 1.00000
  H6 H 0.58583 0.20552 0.20113 1.00000
  H7 H 0.09421 0.15482 0.20661 1.00000
  H8 H 0.41418 0.79448 0.79887 1.00000
  H9 H 0.53355 0.53023 0.57019 1.00000
  H10 H 0.96697 0.41617 0.47694 1.00000
  H11 H 0.46645 0.46977 0.42981 1.00000
  H12 H 0.03303 0.58383 0.52306 1.00000
  Pt1 Pt 0.14770 0.89416 0.63985 1.00000
  Pt2 Pt 0.35307 0.36054 0.16417 1.00000
  Pt3 Pt 0.85230 0.10583 0.36015 1.00000
  Pt4 Pt 0.64693 0.63946 0.83583 1.00000
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