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AlTlH4

Alexandria ALEX

Alex-ID: agm007358475 · Space group: C2/c (#15)

Basic Information

Formula
AlTlH4
Alex-ID
agm007358475
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
174.11
ų
Cell a
6.3342
Å
Cell b
6.3342
Å
Cell c
5.3561
Å
α angle
78.02
°
β angle
78.02
°
γ angle
117.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTlH4
Al
2.00 · 16.7%
Tl
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.0049
eV/atom
Corrected total energy
-38.2000
eV
Raw total energy
-38.2000
eV

Electronic Structure

Indirect band gap
1.3594
eV
Direct band gap
2.5087
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_115_spg15

Decomposition

TlH3 Tl AlH3

Computed at

2024-02-08 08:41:56

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: agm007358475).

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 agm007358475
data_agm007358475
_cell_length_a     6.33423
_cell_length_b     6.33423
_cell_length_c     5.35614
_cell_angle_alpha  78.01743
_cell_angle_beta   78.01743
_cell_angle_gamma  117.77953
_cell_volume       174.10893
_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 0.99985 0.00015 0.25000 1.00000
  Al2 Al 0.00015 0.99985 0.75000 1.00000
  Tl1 Tl 0.64066 0.35934 0.75000 1.00000
  Tl2 Tl 0.35934 0.64066 0.25000 1.00000
  H1 H 0.71418 0.71716 0.89015 1.00000
  H2 H 0.89389 0.11062 0.49770 1.00000
  H3 H 0.28284 0.28582 0.60985 1.00000
  H4 H 0.88938 0.10611 0.00230 1.00000
  H5 H 0.11062 0.89389 0.99770 1.00000
  H6 H 0.71716 0.71418 0.39015 1.00000
  H7 H 0.10611 0.88938 0.50230 1.00000
  H8 H 0.28582 0.28284 0.10985 1.00000
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