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TbSmAl4

Alexandria ALEX

Alex-ID: agm014148189 · Space group: Immm (#71)

Basic Information

Formula
TbSmAl4
Alex-ID
agm014148189
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
130.16
ų
Cell a
5.8183
Å
Cell b
5.8183
Å
Cell c
5.8183
Å
α angle
133.84
°
β angle
103.28
°
γ angle
94.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmAl4
Tb
1.00 · 16.7%
Sm
1.00 · 16.7%
Al
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.4901
eV/atom
Corrected total energy
-27.2789
eV
Raw total energy
-27.2789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
2.6281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_603_spg12

Decomposition

TbAl2 SmAl2

Computed at

2025-04-15 16:18:53

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: agm014148189).

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 agm014148189
data_agm014148189
_cell_length_a     5.81825
_cell_length_b     5.81825
_cell_length_c     5.81825
_cell_angle_alpha  133.84044
_cell_angle_beta   103.28486
_cell_angle_gamma  94.44805
_cell_volume       130.16116
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.08628 0.83316 0.25312 1.00000
  Al2 Al 0.41996 0.16684 0.25312 1.00000
  Al3 Al 0.91372 0.16684 0.74688 1.00000
  Al4 Al 0.58004 0.83316 0.74688 1.00000
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