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ThTa(H3Pt)2

Alexandria ALEX

Alex-ID: agm007806240 · Space group: P-1 (#2)

Basic Information

Formula
ThTa(H3Pt)2
Alex-ID
agm007806240
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.32
ų
Cell a
5.7274
Å
Cell b
5.7908
Å
Cell c
6.7458
Å
α angle
109.24
°
β angle
100.69
°
γ angle
92.32
°

Composition

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

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.4163
eV/atom
Corrected total energy
-110.1051
eV
Raw total energy
-110.1051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0680
eV
DOS at Fermi level
4.6990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_484_spg15

Decomposition

Th4H15 TaPt2 H2

Computed at

2024-03-16 00:56:27.486173

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: agm007806240).

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 agm007806240
data_agm007806240
_cell_length_a     5.72744
_cell_length_b     5.79085
_cell_length_c     6.74580
_cell_angle_alpha  109.24190
_cell_angle_beta   100.69229
_cell_angle_gamma  92.32428
_cell_volume       206.31877
_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
  Th1 Th 0.35639 0.27435 0.71546 1.00000
  Th2 Th 0.64361 0.72565 0.28454 1.00000
  Ta1 Ta 0.90132 0.18574 0.13391 1.00000
  Ta2 Ta 0.09868 0.81426 0.86609 1.00000
  H1 H 0.05124 0.14041 0.88763 1.00000
  H2 H 0.97563 0.46819 0.81692 1.00000
  H3 H 0.94876 0.85959 0.11237 1.00000
  H4 H 0.02437 0.53181 0.18308 1.00000
  H5 H 0.32181 0.97856 0.34770 1.00000
  H6 H 0.60009 0.63942 0.91164 1.00000
  H7 H 0.67819 0.02144 0.65230 1.00000
  H8 H 0.39991 0.36058 0.08836 1.00000
  H9 H 0.71752 0.37885 0.00196 1.00000
  H10 H 0.92489 0.11150 0.40253 1.00000
  H11 H 0.28248 0.62115 0.99804 1.00000
  H12 H 0.07511 0.88850 0.59747 1.00000
  Pt1 Pt 0.18674 0.61766 0.44357 1.00000
  Pt2 Pt 0.59493 0.81619 0.75907 1.00000
  Pt3 Pt 0.81326 0.38234 0.55643 1.00000
  Pt4 Pt 0.40507 0.18381 0.24093 1.00000
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