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Ca4AlTl

Alexandria ALEX

Alex-ID: agm005809631 · Space group: C2/c (#15)

Basic Information

Formula
Ca4AlTl
Alex-ID
agm005809631
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
389.52
ų
Cell a
5.9635
Å
Cell b
8.7150
Å
Cell c
8.7150
Å
α angle
113.61
°
β angle
100.89
°
γ angle
100.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4AlTl
Ca
8.00 · 66.7%
Al
2.00 · 16.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.2321
eV/atom
Corrected total energy
-31.0254
eV
Raw total energy
-31.0254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
8.8303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Ca8Al3 Ca8Tl3 CaAl2

Computed at

2023-07-27 01:49:52.916480

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: agm005809631).

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 agm005809631
data_agm005809631
_cell_length_a     5.96347
_cell_length_b     8.71497
_cell_length_c     8.71497
_cell_angle_alpha  113.60887
_cell_angle_beta   100.89172
_cell_angle_gamma  100.89171
_cell_volume       389.52075
_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
  Ca1 Ca 0.83928 0.62446 0.77051 1.00000
  Ca2 Ca 0.06852 0.94074 0.29876 1.00000
  Ca3 Ca 0.66072 0.22949 0.37554 1.00000
  Ca4 Ca 0.43148 0.70124 0.05926 1.00000
  Ca5 Ca 0.56852 0.29876 0.94074 1.00000
  Ca6 Ca 0.33928 0.77051 0.62446 1.00000
  Ca7 Ca 0.93148 0.05926 0.70124 1.00000
  Ca8 Ca 0.16072 0.37554 0.22949 1.00000
  Al1 Al 0.25000 0.99830 0.00170 1.00000
  Al2 Al 0.75000 0.00170 0.99830 1.00000
  Tl1 Tl 0.75000 0.63226 0.36774 1.00000
  Tl2 Tl 0.25000 0.36774 0.63226 1.00000
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