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Sm8HfCu4

Alexandria ALEX

Alex-ID: agm097795124 · Space group: Pm (#6)

Basic Information

Formula
Sm8HfCu4
Alex-ID
agm097795124
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
341.15
ų
Cell a
3.6529
Å
Cell b
10.3037
Å
Cell c
9.8224
Å
α angle
67.34
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8HfCu4
Sm
8.00 · 61.5%
Hf
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.0352
eV/atom
Corrected total energy
-64.8386
eV
Raw total energy
-64.8386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
13.1485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1608_spg8

Decomposition

Hf2Cu Sm SmCu

Computed at

2025-06-14 01:35:20

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: agm097795124).

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 agm097795124
data_agm097795124
_cell_length_a     3.65286
_cell_length_b     10.30367
_cell_length_c     9.82240
_cell_angle_alpha  67.33797
_cell_angle_beta   90.00615
_cell_angle_gamma  90.01515
_cell_volume       341.15083
_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 0.80846 0.99917 0.34727 1.00000
  Sm2 Sm 0.80790 0.69544 0.05187 1.00000
  Sm3 Sm 0.80757 0.60870 0.71177 1.00000
  Sm4 Sm 0.30745 0.30675 0.68037 1.00000
  Sm5 Sm 0.30808 0.69593 0.37277 1.00000
  Sm6 Sm 0.30778 0.33800 0.28434 1.00000
  Sm7 Sm 0.80784 0.26246 0.00323 1.00000
  Sm8 Sm 0.30769 0.92171 0.70907 1.00000
  Hf1 Hf 0.30804 0.97009 0.06728 1.00000
  Cu1 Cu 0.80747 0.05630 0.84276 1.00000
  Cu2 Cu 0.30724 0.51334 0.95315 1.00000
  Cu3 Cu 0.80762 0.46032 0.43403 1.00000
  Cu4 Cu 0.80686 0.17181 0.54209 1.00000
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