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La(AlTc)2

Alexandria ALEX

Alex-ID: agm002908652 · Space group: I4/mmm (#139)

Basic Information

Formula
La(AlTc)2
Alex-ID
agm002908652
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.27
ų
Cell a
4.4265
Å
Cell b
4.4265
Å
Cell c
5.9551
Å
α angle
68.18
°
β angle
68.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(AlTc)2
Al
2.00 · 40.0%
Tc
2.00 · 40.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2245
eV/atom
Formation energy
-0.1881
eV/atom
Corrected total energy
-34.0908
eV
Raw total energy
-34.0908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7963
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

AlTc2 LaAl

Computed at

2017-05-19 08:56:33

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: agm002908652).

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 agm002908652
data_agm002908652
_cell_length_a     4.42648
_cell_length_b     4.42648
_cell_length_c     5.95512
_cell_angle_alpha  68.18240
_cell_angle_beta   68.18240
_cell_angle_gamma  90.00000
_cell_volume       99.26618
_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 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.38502 0.38502 0.22996 1.00000
  Tc2 Tc 0.61498 0.61498 0.77004 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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