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AlTl(H2Os)4

Alexandria ALEX

Alex-ID: agm007018877 · Space group: P1 (#1)

Basic Information

Formula
AlTl(H2Os)4
Alex-ID
agm007018877
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.11
ų
Cell a
4.6975
Å
Cell b
4.9649
Å
Cell c
6.6321
Å
α angle
69.21
°
β angle
69.91
°
γ angle
69.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTl(H2Os)4
Al
1.00 · 7.1%
Tl
1.00 · 7.1%
H
8.00 · 57.1%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3717
eV/atom
Formation energy
0.2850
eV/atom
Corrected total energy
-72.9584
eV
Raw total energy
-72.9584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0956
eV
DOS at Fermi level
4.8793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_461_spg1

Decomposition

AlH5Os TlH3 Os

Computed at

2024-03-26 07:19:54.445152

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: agm007018877).

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 agm007018877
data_agm007018877
_cell_length_a     4.69746
_cell_length_b     4.96488
_cell_length_c     6.63209
_cell_angle_alpha  69.20695
_cell_angle_beta   69.90693
_cell_angle_gamma  69.46562
_cell_volume       131.10750
_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 0.97594 0.11341 0.99036 1.00000
  Tl1 Tl 0.60964 0.68729 0.09112 1.00000
  H1 H 0.06029 0.71617 0.29954 1.00000
  H2 H 0.68256 0.08739 0.36389 1.00000
  H3 H 0.59951 0.63868 0.52510 1.00000
  H4 H 0.86930 0.83030 0.65481 1.00000
  H5 H 0.87216 0.37447 0.39058 1.00000
  H6 H 0.19317 0.72082 0.87579 1.00000
  H7 H 0.37382 0.33228 0.60477 1.00000
  H8 H 0.33231 0.25777 0.18708 1.00000
  Os1 Os 0.44155 0.34388 0.89821 1.00000
  Os2 Os 0.45215 0.93750 0.65093 1.00000
  Os3 Os 0.96867 0.44741 0.59533 1.00000
  Os4 Os 0.06893 0.01264 0.37247 1.00000
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