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Sm5Tm3Cu

Alexandria ALEX

Alex-ID: agm072222008 · Space group: P1 (#1)

Basic Information

Formula
Sm5Tm3Cu
Alex-ID
agm072222008
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.89
ų
Cell a
6.4880
Å
Cell b
6.4310
Å
Cell c
7.1097
Å
α angle
106.15
°
β angle
105.26
°
γ angle
86.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Tm3Cu
Sm
5.00 · 55.6%
Tm
3.00 · 33.3%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
0.0382
eV/atom
Corrected total energy
-40.8479
eV
Raw total energy
-40.8479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1194_spg1

Decomposition

SmTm2 TmCu Sm

Computed at

2024-09-24 06:32:15.372834

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: agm072222008).

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 agm072222008
data_agm072222008
_cell_length_a     6.48801
_cell_length_b     6.43099
_cell_length_c     7.10968
_cell_angle_alpha  106.15070
_cell_angle_beta   105.25547
_cell_angle_gamma  86.16143
_cell_volume       274.89246
_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 0.43881 0.49237 0.90748 1.00000
  Sm2 Sm 0.59289 0.02461 0.08281 1.00000
  Sm3 Sm 0.92103 0.63718 0.30980 1.00000
  Sm4 Sm 0.60680 0.02856 0.58329 1.00000
  Sm5 Sm 0.91085 0.63293 0.80701 1.00000
  Tm1 Tm 0.44362 0.50058 0.41183 1.00000
  Tm2 Tm 0.07597 0.16687 0.48214 1.00000
  Tm3 Tm 0.06613 0.16469 0.98157 1.00000
  Cu1 Cu 0.25300 0.84075 0.69293 1.00000
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