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Ce(SmCu2)2

Alexandria ALEX

Alex-ID: agm013676697 · Space group: Immm (#71)

Basic Information

Formula
Ce(SmCu2)2
Alex-ID
agm013676697
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
149.70
ų
Cell a
9.9682
Å
Cell b
9.9682
Å
Cell c
9.9682
Å
α angle
159.11
°
β angle
154.89
°
γ angle
32.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SmCu2)2
Ce
1.00 · 14.3%
Sm
2.00 · 28.6%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-32.8577
eV
Raw total energy
-32.8577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.0539
Total magnetisation
0.7442
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

SmCu2 Ce

Computed at

2025-06-22 16:57:05

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: agm013676697).

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 agm013676697
data_agm013676697
_cell_length_a     9.96823
_cell_length_b     9.96823
_cell_length_c     9.96823
_cell_angle_alpha  159.11427
_cell_angle_beta   154.89413
_cell_angle_gamma  32.87903
_cell_volume       149.69903
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.81522 0.31522 0.50000 1.00000
  Sm2 Sm 0.18478 0.68478 0.50000 1.00000
  Cu1 Cu 0.63533 0.13533 0.50000 1.00000
  Cu2 Cu 0.36467 0.86467 0.50000 1.00000
  Cu3 Cu 0.06437 0.06437 0.00000 1.00000
  Cu4 Cu 0.93563 0.93563 0.00000 1.00000
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