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Pr4Sm3U4

Alexandria ALEX

Alex-ID: agm009902149 · Space group: Cmmm (#65)

Basic Information

Formula
Pr4Sm3U4
Alex-ID
agm009902149
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
327.99
ų
Cell a
18.8427
Å
Cell b
18.8427
Å
Cell c
3.2882
Å
α angle
89.99
°
β angle
89.99
°
γ angle
163.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm3U4
Pr
4.00 · 36.4%
Sm
3.00 · 27.3%
U
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4970
eV/atom
Formation energy
0.4956
eV/atom
Corrected total energy
-73.0069
eV
Raw total energy
-73.0069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
25.4941
Total magnetisation
9.8034
μB

Additional Information

Prototype ID

A3B4C4_381_spg12

Decomposition

Pr PrSm4 U

Computed at

2024-06-24 11:57:14.732318

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: agm009902149).

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 agm009902149
data_agm009902149
_cell_length_a     18.84267
_cell_length_b     18.84267
_cell_length_c     3.28817
_cell_angle_alpha  89.99210
_cell_angle_beta   89.99210
_cell_angle_gamma  163.68323
_cell_volume       327.99254
_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
  Pr1 Pr 0.54880 0.45120 0.50000 1.00000
  Pr2 Pr 0.45120 0.54880 0.50000 1.00000
  Pr3 Pr 0.81420 0.18580 0.00000 1.00000
  Pr4 Pr 0.18580 0.81420 0.00000 1.00000
  Sm1 Sm 0.63401 0.36599 0.00000 1.00000
  Sm2 Sm 0.36599 0.63401 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.09195 0.90805 0.50000 1.00000
  U2 U 0.26337 0.73663 0.50000 1.00000
  U3 U 0.73663 0.26337 0.50000 1.00000
  U4 U 0.90805 0.09195 0.50000 1.00000
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