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LaTc22

Alexandria ALEX

Alex-ID: agm006229835 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
LaTc22
Alex-ID
agm006229835
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
716.29
ų
Cell a
10.0431
Å
Cell b
10.0431
Å
Cell c
10.0431
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTc22
La
2.00 · 4.3%
Tc
44.00 · 95.7%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
0.2307
eV/atom
Corrected total energy
-455.3463
eV
Raw total energy
-455.3463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.4223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB22_0_spg227

Decomposition

La4Tc Tc

Computed at

2023-11-03 13:53:51

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: agm006229835).

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 agm006229835
data_agm006229835
_cell_length_a     10.04308
_cell_length_b     10.04308
_cell_length_c     10.04308
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       716.28527
_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
  La1 La 0.12500 0.62500 0.12500 1.00000
  La2 La 0.87500 0.37500 0.87500 1.00000
  Tc1 Tc 0.32321 0.55906 0.79453 1.00000
  Tc2 Tc 0.32321 0.29453 0.05906 1.00000
  Tc3 Tc 0.05906 0.82321 0.32321 1.00000
  Tc4 Tc 0.79453 0.82321 0.32321 1.00000
  Tc5 Tc 0.32321 0.55906 0.32321 1.00000
  Tc6 Tc 0.32321 0.29453 0.32321 1.00000
  Tc7 Tc 0.79453 0.82321 0.05906 1.00000
  Tc8 Tc 0.05906 0.82321 0.79453 1.00000
  Tc9 Tc 0.79453 0.55906 0.32321 1.00000
  Tc10 Tc 0.05906 0.29453 0.32321 1.00000
  Tc11 Tc 0.32321 0.82321 0.79453 1.00000
  Tc12 Tc 0.32321 0.82321 0.05906 1.00000
  Tc13 Tc 0.67679 0.70547 0.94094 1.00000
  Tc14 Tc 0.67679 0.44094 0.20547 1.00000
  Tc15 Tc 0.94094 0.17679 0.67679 1.00000
  Tc16 Tc 0.20547 0.17679 0.67679 1.00000
  Tc17 Tc 0.67679 0.17679 0.94094 1.00000
  Tc18 Tc 0.67679 0.17679 0.20547 1.00000
  Tc19 Tc 0.20547 0.44094 0.67679 1.00000
  Tc20 Tc 0.94094 0.70547 0.67679 1.00000
  Tc21 Tc 0.20547 0.17679 0.94094 1.00000
  Tc22 Tc 0.94094 0.17679 0.20547 1.00000
  Tc23 Tc 0.67679 0.70547 0.67679 1.00000
  Tc24 Tc 0.67679 0.44094 0.67679 1.00000
  Tc25 Tc 0.48698 0.26302 0.48698 1.00000
  Tc26 Tc 0.76302 0.98698 0.76302 1.00000
  Tc27 Tc 0.76302 0.26302 0.48698 1.00000
  Tc28 Tc 0.48698 0.98698 0.76302 1.00000
  Tc29 Tc 0.48698 0.26302 0.76302 1.00000
  Tc30 Tc 0.76302 0.98698 0.48698 1.00000
  Tc31 Tc 0.51302 0.01302 0.23698 1.00000
  Tc32 Tc 0.23698 0.73698 0.51302 1.00000
  Tc33 Tc 0.23698 0.01302 0.23698 1.00000
  Tc34 Tc 0.51302 0.73698 0.51302 1.00000
  Tc35 Tc 0.51302 0.73698 0.23698 1.00000
  Tc36 Tc 0.23698 0.01302 0.51302 1.00000
  Tc37 Tc 0.00000 0.00000 0.00000 1.00000
  Tc38 Tc 0.00000 0.50000 0.50000 1.00000
  Tc39 Tc 0.50000 0.50000 0.00000 1.00000
  Tc40 Tc 0.00000 0.50000 0.00000 1.00000
  Tc41 Tc 0.50000 0.50000 0.50000 1.00000
  Tc42 Tc 0.50000 0.00000 0.00000 1.00000
  Tc43 Tc 0.00000 0.00000 0.50000 1.00000
  Tc44 Tc 0.50000 0.00000 0.50000 1.00000
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