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Sm5ThCu4

Alexandria ALEX

Alex-ID: agm006115845 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm5ThCu4
Alex-ID
agm006115845
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
242.98
ų
Cell a
3.5634
Å
Cell b
3.5634
Å
Cell c
19.1362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5ThCu4
Sm
5.00 · 50.0%
Th
1.00 · 10.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.1056
eV/atom
Corrected total energy
-48.7361
eV
Raw total energy
-48.7361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

SmTh4 Sm SmCu

Computed at

2023-10-10 23:37:04

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: agm006115845).

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 agm006115845
data_agm006115845
_cell_length_a     3.56335
_cell_length_b     3.56335
_cell_length_c     19.13617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.98128
_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
  Sm1 Sm 0.50000 0.50000 0.13085 1.00000
  Sm2 Sm 0.50000 0.50000 0.31498 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 0.68502 1.00000
  Sm5 Sm 0.50000 0.50000 0.86915 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.22493 1.00000
  Cu2 Cu 0.00000 0.00000 0.40794 1.00000
  Cu3 Cu 0.00000 0.00000 0.59206 1.00000
  Cu4 Cu 0.00000 0.00000 0.77507 1.00000
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