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Sm4UP5

Alexandria ALEX

Alex-ID: agm064285409 · Space group: Immm (#71)

Basic Information

Formula
Sm4UP5
Alex-ID
agm064285409
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.38
ų
Cell a
10.7999
Å
Cell b
10.7999
Å
Cell c
10.7999
Å
α angle
158.33
°
β angle
149.13
°
γ angle
38.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4UP5
Sm
4.00 · 40.0%
U
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.4469
eV/atom
Corrected total energy
-71.7011
eV
Raw total energy
-71.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.8990
Total magnetisation
2.1602
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Sm5UP6 UP

Computed at

2025-02-06 09:07:50

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: agm064285409).

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 agm064285409
data_agm064285409
_cell_length_a     10.79987
_cell_length_b     10.79987
_cell_length_c     10.79987
_cell_angle_alpha  158.32725
_cell_angle_beta   149.12743
_cell_angle_gamma  38.03644
_cell_volume       238.37508
_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 0.39906 0.39906 0.00000 1.00000
  Sm2 Sm 0.79955 0.79955 0.00000 1.00000
  Sm3 Sm 0.20045 0.20045 0.00000 1.00000
  Sm4 Sm 0.60094 0.60094 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  P1 P 0.09419 0.59419 0.50000 1.00000
  P2 P 0.29922 0.79922 0.50000 1.00000
  P3 P 0.70078 0.20078 0.50000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
  P5 P 0.90581 0.40581 0.50000 1.00000
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