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Ca6Al2Tl

Alexandria ALEX

Alex-ID: agm005704824 · Space group: Immm (#71)

Basic Information

Formula
Ca6Al2Tl
Alex-ID
agm005704824
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
582.66
ų
Cell a
9.1233
Å
Cell b
9.1233
Å
Cell c
9.1233
Å
α angle
105.76
°
β angle
112.00
°
γ angle
110.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Al2Tl
Ca
12.00 · 66.7%
Al
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.2047
eV/atom
Corrected total energy
-47.4244
eV
Raw total energy
-47.4244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
16.6159
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

Ca8Al3 Ca8Tl3 CaAl2

Computed at

2023-07-06 10:02:08.660560

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: agm005704824).

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 agm005704824
data_agm005704824
_cell_length_a     9.12326
_cell_length_b     9.12326
_cell_length_c     9.12326
_cell_angle_alpha  105.76469
_cell_angle_beta   112.00023
_cell_angle_gamma  110.71394
_cell_volume       582.66034
_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 0.54834 0.72900 0.81934 1.00000
  Ca2 Ca 0.45166 0.27100 0.18066 1.00000
  Ca3 Ca 0.09034 0.27100 0.81934 1.00000
  Ca4 Ca 0.90966 0.72900 0.18066 1.00000
  Ca5 Ca 0.80187 0.75029 0.55216 1.00000
  Ca6 Ca 0.19813 0.24971 0.44784 1.00000
  Ca7 Ca 0.19813 0.75029 0.94842 1.00000
  Ca8 Ca 0.80187 0.24971 0.05158 1.00000
  Ca9 Ca 0.70843 0.37914 0.67071 1.00000
  Ca10 Ca 0.29157 0.62086 0.32929 1.00000
  Ca11 Ca 0.29157 0.96227 0.67071 1.00000
  Ca12 Ca 0.70843 0.03773 0.32929 1.00000
  Al1 Al 0.50000 0.38111 0.88111 1.00000
  Al2 Al 0.50000 0.61889 0.11889 1.00000
  Al3 Al 0.64180 0.00000 0.64180 1.00000
  Al4 Al 0.35820 1.00000 0.35820 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
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