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Sm5UV2

Alexandria ALEX

Alex-ID: agm012668985 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sm5UV2
Alex-ID
agm012668985
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
868.06
ų
Cell a
8.2479
Å
Cell b
10.3378
Å
Cell c
10.1807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5UV2
Sm
20.00 · 62.5%
U
4.00 · 12.5%
V
8.00 · 25.0%

Energy & Stability

Energy above hull
0.4388
eV/atom
Formation energy
0.4264
eV/atom
Corrected total energy
-198.9257
eV
Raw total energy
-198.9257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
49.5955
Total magnetisation
16.7042
μB

Additional Information

Prototype ID

AB2C5_972_spg65

Decomposition

U2V Sm V

Computed at

2024-06-06 09:04:51.162575

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: agm012668985).

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 agm012668985
data_agm012668985
_cell_length_a     8.24793
_cell_length_b     10.33778
_cell_length_c     10.18070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       868.06065
_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 0.23099 0.25001 0.75005 1.00000
  Sm2 Sm 0.23099 0.74999 0.24995 1.00000
  Sm3 Sm 0.76901 0.75001 0.74995 1.00000
  Sm4 Sm 0.76901 0.24999 0.25005 1.00000
  Sm5 Sm 0.76901 0.74999 0.24995 1.00000
  Sm6 Sm 0.76901 0.25001 0.75005 1.00000
  Sm7 Sm 0.23099 0.24999 0.25005 1.00000
  Sm8 Sm 0.23099 0.75001 0.74995 1.00000
  Sm9 Sm 0.50000 0.99999 0.78818 1.00000
  Sm10 Sm 0.50000 0.00001 0.21182 1.00000
  Sm11 Sm 0.50000 0.49999 0.71182 1.00000
  Sm12 Sm 0.50000 0.50001 0.28818 1.00000
  Sm13 Sm 0.00000 0.00001 0.67372 1.00000
  Sm14 Sm 0.00000 0.99999 0.32628 1.00000
  Sm15 Sm 0.00000 0.50001 0.82628 1.00000
  Sm16 Sm 0.00000 0.49999 0.17372 1.00000
  Sm17 Sm 0.20413 0.00000 0.00000 1.00000
  Sm18 Sm 0.79587 0.50000 0.50000 1.00000
  Sm19 Sm 0.79587 0.00000 0.00000 1.00000
  Sm20 Sm 0.20413 0.50000 0.50000 1.00000
  U1 U 0.50000 0.20179 0.50003 1.00000
  U2 U 0.50000 0.79821 0.49997 1.00000
  U3 U 0.50000 0.70179 0.99997 1.00000
  U4 U 0.50000 0.29821 0.00003 1.00000
  V1 V 0.00000 0.25841 0.00005 1.00000
  V2 V 0.00000 0.74159 0.99995 1.00000
  V3 V 0.00000 0.75841 0.49995 1.00000
  V4 V 0.00000 0.24159 0.50005 1.00000
  V5 V 0.35225 0.50000 0.00000 1.00000
  V6 V 0.64775 0.00000 0.50000 1.00000
  V7 V 0.64775 0.50000 0.00000 1.00000
  V8 V 0.35225 0.00000 0.50000 1.00000
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