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Tb3Sm2Cu3

Alexandria ALEX

Alex-ID: agm005577892 · Space group: Immm (#71)

Basic Information

Formula
Tb3Sm2Cu3
Alex-ID
agm005577892
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.07
ų
Cell a
3.5843
Å
Cell b
5.1088
Å
Cell c
11.0479
Å
α angle
103.37
°
β angle
99.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm2Cu3
Tb
3.00 · 37.5%
Sm
2.00 · 25.0%
Cu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.0938
eV/atom
Corrected total energy
-36.5742
eV
Raw total energy
-36.5742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
7.7073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Sm TbCu

Computed at

2023-06-05 14:51:19.469176

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: agm005577892).

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 agm005577892
data_agm005577892
_cell_length_a     3.58430
_cell_length_b     5.10882
_cell_length_c     11.04790
_cell_angle_alpha  103.36844
_cell_angle_beta   99.33556
_cell_angle_gamma  90.00000
_cell_volume       194.06719
_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 0.38574 0.38574 0.77148 1.00000
  Tb2 Tb 0.61426 0.61426 0.22852 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.27511 0.77511 0.55022 1.00000
  Sm2 Sm 0.72489 0.22489 0.44978 1.00000
  Cu1 Cu 0.88818 0.88818 0.77637 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.11182 0.11182 0.22363 1.00000
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