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La4TcRh

Alexandria ALEX

Alex-ID: agm005459072 · Space group: F-43m (#216)

Basic Information

Formula
La4TcRh
Alex-ID
agm005459072
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
160.85
ų
Cell a
6.1044
Å
Cell b
6.1044
Å
Cell c
6.1044
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TcRh
La
4.00 · 66.7%
Tc
1.00 · 16.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2244
eV/atom
Formation energy
0.8975
eV/atom
Corrected total energy
-32.0424
eV
Raw total energy
-32.0424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0913
Total magnetisation
0.5857
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

La4Tc La7Rh3 Tc

Computed at

2023-03-22 00:51:44.563049

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: agm005459072).

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 agm005459072
data_agm005459072
_cell_length_a     6.10443
_cell_length_b     6.10443
_cell_length_c     6.10443
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       160.84947
_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 0.87541 0.37486 0.37486 1.00000
  La2 La 0.37486 0.37486 0.87541 1.00000
  La3 La 0.37486 0.87541 0.37486 1.00000
  La4 La 0.37486 0.37486 0.37486 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75000 0.75000 0.75000 1.00000
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