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AlCd2Tc

Alexandria ALEX

Alex-ID: agm002789656 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
AlCd2Tc
Alex-ID
agm002789656
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
153.33
ų
Cell a
7.5488
Å
Cell b
7.5488
Å
Cell c
5.9776
Å
α angle
50.85
°
β angle
50.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCd2Tc
Al
2.00 · 25.0%
Tc
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7704
eV/atom
Formation energy
0.5495
eV/atom
Corrected total energy
-27.5210
eV
Raw total energy
-27.5210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1326
eV
DOS at Fermi level
0.2743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Al2Tc Cd AlTc2

Computed at

2016-11-02 10:40:57

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: agm002789656).

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 agm002789656
data_agm002789656
_cell_length_a     7.54877
_cell_length_b     7.54877
_cell_length_c     5.97762
_cell_angle_alpha  50.84509
_cell_angle_beta   50.84509
_cell_angle_gamma  90.00000
_cell_volume       153.32799
_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 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.61811 0.12500 0.25000 1.00000
  Cd2 Cd 0.13189 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.38189 0.75000 1.00000
  Cd4 Cd 0.87500 0.86811 0.75000 1.00000
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