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LaTb2Sm4Mg

Alexandria ALEX

Alex-ID: agm004863956 · Space group: P4/mmm (#123)

Basic Information

Formula
LaTb2Sm4Mg
Alex-ID
agm004863956
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
259.88
ų
Cell a
5.8835
Å
Cell b
9.5413
Å
Cell c
5.8777
Å
α angle
51.97
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Sm4Mg
La
1.00 · 12.5%
Tb
2.00 · 25.0%
Sm
4.00 · 50.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
0.0907
eV/atom
Corrected total energy
-33.9556
eV
Raw total energy
-33.9556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La3Sm5 Tb2Sm La5SmMg6 Sm

Computed at

2023-01-26 06:55:40.650749

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: agm004863956).

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 agm004863956
data_agm004863956
_cell_length_a     5.88347
_cell_length_b     9.54127
_cell_length_c     5.87775
_cell_angle_alpha  51.96532
_cell_angle_beta   89.98831
_cell_angle_gamma  89.99274
_cell_volume       259.88280
_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 0.50000 0.49984 0.00016 1.00000
  Tb1 Tb 0.00000 0.00008 0.99992 1.00000
  Tb2 Tb 0.50000 0.00005 0.49995 1.00000
  Sm1 Sm 0.00000 0.74511 0.75457 1.00000
  Sm2 Sm 1.00000 0.25491 0.24540 1.00000
  Sm3 Sm 0.50000 0.74492 0.25504 1.00000
  Sm4 Sm 0.50000 0.25510 0.74494 1.00000
  Mg1 Mg 0.00000 0.49999 0.50001 1.00000
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