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Sm4UCo4

Alexandria ALEX

Alex-ID: agm014079600 · Space group: C2/m (#12)

Basic Information

Formula
Sm4UCo4
Alex-ID
agm014079600
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.41
ų
Cell a
7.1394
Å
Cell b
7.1394
Å
Cell c
8.2737
Å
α angle
62.70
°
β angle
62.70
°
γ angle
33.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4UCo4
Sm
4.00 · 44.4%
U
1.00 · 11.1%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1651
eV/atom
Corrected total energy
-60.1632
eV
Raw total energy
-60.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
8.8945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_318_spg12

Decomposition

Sm4UCo4

Computed at

2024-11-14 12:40:13.701366

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: agm014079600).

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 agm014079600
data_agm014079600
_cell_length_a     7.13942
_cell_length_b     7.13942
_cell_length_c     8.27372
_cell_angle_alpha  62.70234
_cell_angle_beta   62.70234
_cell_angle_gamma  33.70580
_cell_volume       205.40645
_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 0.66709 0.66709 0.19881 1.00000
  Sm2 Sm 0.87581 0.87581 0.38017 1.00000
  Sm3 Sm 0.33291 0.33291 0.80119 1.00000
  Sm4 Sm 0.12419 0.12419 0.61983 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.31066 0.31066 0.21049 1.00000
  Co2 Co 0.68934 0.68934 0.78951 1.00000
  Co3 Co 0.90896 0.90896 0.97754 1.00000
  Co4 Co 0.09104 0.09104 0.02246 1.00000
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