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Pr3USb4

Alexandria ALEX

Alex-ID: agm006042801 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3USb4
Alex-ID
agm006042801
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
259.83
ų
Cell a
4.4894
Å
Cell b
7.8251
Å
Cell c
7.8251
Å
α angle
109.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3USb4
Pr
3.00 · 37.5%
Sb
4.00 · 50.0%
U
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.9293
eV/atom
Corrected total energy
-49.5643
eV
Raw total energy
-49.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.5014
Total magnetisation
2.5541
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

U2Sb U4Sb5 PrSb

Computed at

2023-10-04 14:57:56.479092

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: agm006042801).

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 agm006042801
data_agm006042801
_cell_length_a     4.48939
_cell_length_b     7.82512
_cell_length_c     7.82512
_cell_angle_alpha  109.05433
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.83471
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.24266 0.24266 1.00000
  Sb2 Sb 0.50000 0.75567 0.24433 1.00000
  Sb3 Sb 0.00000 0.75734 0.75734 1.00000
  Sb4 Sb 0.50000 0.24433 0.75567 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
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