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HEAS Data Platform · Materials Science Database

Sm4U3Ni2

Alexandria ALEX

Alex-ID: agm012392978 · Space group: C2/m (#12)

Basic Information

Formula
Sm4U3Ni2
Alex-ID
agm012392978
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.98
ų
Cell a
8.6294
Å
Cell b
8.6294
Å
Cell c
8.6775
Å
α angle
62.30
°
β angle
62.30
°
γ angle
23.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4U3Ni2
Sm
4.00 · 44.4%
U
3.00 · 33.3%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
0.0892
eV/atom
Corrected total energy
-63.5234
eV
Raw total energy
-63.5234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
18.6774
Total magnetisation
4.4994
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

Sm3Ni U SmNi

Computed at

2024-06-24 11:40:34.725333

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: agm012392978).

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 agm012392978
data_agm012392978
_cell_length_a     8.62941
_cell_length_b     8.62941
_cell_length_c     8.67746
_cell_angle_alpha  62.30374
_cell_angle_beta   62.30374
_cell_angle_gamma  23.52230
_cell_volume       226.97888
_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 0.76358 0.76358 0.65648 1.00000
  Sm2 Sm 0.23642 0.23642 0.34352 1.00000
  Sm3 Sm 0.37370 0.37370 0.88198 1.00000
  Sm4 Sm 0.62630 0.62630 0.11802 1.00000
  U1 U 0.94134 0.94134 0.15743 1.00000
  U2 U 0.05866 0.05866 0.84257 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.58758 0.58758 0.58210 1.00000
  Ni2 Ni 0.41242 0.41242 0.41790 1.00000
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