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TlGa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007615957 · Space group: P1 (#1)

Basic Information

Formula
TlGa(H4Pt)2
Alex-ID
agm007615957
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.02
ų
Cell a
4.8253
Å
Cell b
5.3068
Å
Cell c
7.3842
Å
α angle
98.92
°
β angle
87.90
°
γ angle
52.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGa(H4Pt)2
Tl
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.0533
eV/atom
Corrected total energy
-44.1296
eV
Raw total energy
-44.1296
eV

Electronic Structure

Indirect band gap
0.1614
eV
Direct band gap
0.7780
eV
DOS at Fermi level
0.5112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2053_spg1

Decomposition

TlH3 GaPt2 H10Pt GaPt

Computed at

2024-02-07 23:01:12

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: agm007615957).

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 agm007615957
data_agm007615957
_cell_length_a     4.82530
_cell_length_b     5.30681
_cell_length_c     7.38422
_cell_angle_alpha  98.91934
_cell_angle_beta   87.90323
_cell_angle_gamma  52.93849
_cell_volume       147.02346
_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
  Tl1 Tl 0.55791 0.42591 0.52049 1.00000
  Ga1 Ga 0.17032 0.31429 0.19678 1.00000
  H1 H 0.68734 0.48643 0.16202 1.00000
  H2 H 0.39293 0.92791 0.96180 1.00000
  H3 H 0.00406 0.89206 0.70260 1.00000
  H4 H 0.13436 0.92664 0.26069 1.00000
  H5 H 0.88556 0.84674 0.04842 1.00000
  H6 H 0.58532 0.33708 0.87360 1.00000
  H7 H 0.45137 0.04021 0.68728 1.00000
  H8 H 0.87340 0.57492 0.76237 1.00000
  Pt1 Pt 0.32143 0.64086 0.07378 1.00000
  Pt2 Pt 0.69508 0.94512 0.84492 1.00000
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