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AlTl(H4Pt)2

Alexandria ALEX

Alex-ID: agm007615902 · Space group: P1 (#1)

Basic Information

Formula
AlTl(H4Pt)2
Alex-ID
agm007615902
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.56
ų
Cell a
5.3145
Å
Cell b
4.4821
Å
Cell c
7.4443
Å
α angle
92.20
°
β angle
87.03
°
γ angle
122.97
°

Composition

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

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.1604
eV/atom
Corrected total energy
-46.1310
eV
Raw total energy
-46.1310
eV

Electronic Structure

Indirect band gap
0.8033
eV
Direct band gap
1.8760
eV
DOS at Fermi level
-0.0103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1578_spg2

Decomposition

TlH4 Al3Pt5 H10Pt H2

Computed at

2025-05-28 03:39:15

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: agm007615902).

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 agm007615902
data_agm007615902
_cell_length_a     5.31453
_cell_length_b     4.48211
_cell_length_c     7.44430
_cell_angle_alpha  92.20432
_cell_angle_beta   87.02578
_cell_angle_gamma  122.96686
_cell_volume       148.56220
_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
  Al1 Al 0.23575 0.05296 0.09850 1.00000
  Tl1 Tl 0.90434 0.40987 0.58732 1.00000
  H1 H 0.26914 0.13975 0.60321 1.00000
  H2 H 0.55818 0.70657 0.65144 1.00000
  H3 H 0.87048 0.78043 0.18282 1.00000
  H4 H 0.72098 0.18049 0.07455 1.00000
  H5 H 0.53645 0.95031 0.33552 1.00000
  H6 H 0.11944 0.97080 0.87039 1.00000
  H7 H 0.58204 0.76363 0.90802 1.00000
  H8 H 0.31030 0.39567 0.26105 1.00000
  Pt1 Pt 0.36752 0.37242 0.78576 1.00000
  Pt2 Pt 0.52538 0.77710 0.14140 1.00000
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