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LaTc4

Alexandria ALEX

Alex-ID: agm005409159 · Space group: I4/mmm (#139)

Basic Information

Formula
LaTc4
Alex-ID
agm005409159
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.88
ų
Cell a
4.9641
Å
Cell b
4.9641
Å
Cell c
4.9641
Å
α angle
104.61
°
β angle
104.61
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTc4
La
1.00 · 20.0%
Tc
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3980
eV/atom
Formation energy
0.3840
eV/atom
Corrected total energy
-44.4716
eV
Raw total energy
-44.4716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_555_spg12

Decomposition

La4Tc Tc

Computed at

2023-03-17 21:44:36.305387

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: agm005409159).

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 agm005409159
data_agm005409159
_cell_length_a     4.96408
_cell_length_b     4.96408
_cell_length_c     4.96408
_cell_angle_alpha  104.60688
_cell_angle_beta   104.60688
_cell_angle_gamma  119.71123
_cell_volume       91.87583
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.49976 0.20873 0.70848 1.00000
  Tc2 Tc 0.50024 0.79127 0.29152 1.00000
  Tc3 Tc 0.79127 0.49976 0.29103 1.00000
  Tc4 Tc 0.20873 0.50024 0.70897 1.00000
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