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SmCoCu

Alexandria ALEX

Alex-ID: agm016467972 · Space group: Pmma (#51)

Basic Information

Formula
SmCoCu
Alex-ID
agm016467972
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
113.70
ų
Cell a
3.9743
Å
Cell b
4.0228
Å
Cell c
7.1117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCoCu
Sm
2.00 · 33.3%
Co
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.1193
eV/atom
Corrected total energy
-32.7303
eV
Raw total energy
-32.7303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
4.3475
Total magnetisation
1.8002
μB

Additional Information

Prototype ID

ABC_484_spg2

Decomposition

SmCo2 SmCu2

Computed at

2025-04-15 17:01:55

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: agm016467972).

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 agm016467972
data_agm016467972
_cell_length_a     3.97431
_cell_length_b     4.02284
_cell_length_c     7.11172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.70230
_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 0.00000 0.75000 0.73345 1.00000
  Sm2 Sm 0.00000 0.25000 0.26655 1.00000
  Co1 Co 0.50000 0.25000 0.56973 1.00000
  Co2 Co 0.50000 0.75000 0.43027 1.00000
  Cu1 Cu 0.50000 0.25000 0.90742 1.00000
  Cu2 Cu 0.50000 0.75000 0.09258 1.00000
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