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UReP2

Alexandria ALEX

Alex-ID: agm005124936 · Space group: R3m (#160)

Basic Information

Formula
UReP2
Alex-ID
agm005124936
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
71.82
ų
Cell a
3.6590
Å
Cell b
3.6590
Å
Cell c
6.5449
Å
α angle
73.77
°
β angle
73.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UReP2
U
1.00 · 25.0%
Re
1.00 · 25.0%
P
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3094
eV/atom
Formation energy
-0.3858
eV/atom
Corrected total energy
-36.0991
eV
Raw total energy
-36.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7371
Total magnetisation
3.1953
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

U3P4 Re2P Re3P4

Computed at

2022-07-06 20:28:31.475160

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: agm005124936).

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 agm005124936
data_agm005124936
_cell_length_a     3.65895
_cell_length_b     3.65895
_cell_length_c     6.54489
_cell_angle_alpha  73.76800
_cell_angle_beta   73.76800
_cell_angle_gamma  60.00000
_cell_volume       71.82199
_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
  U1 U 0.67016 0.67016 0.98951 1.00000
  Re1 Re 0.49543 0.49543 0.51370 1.00000
  P1 P 0.10061 0.10061 0.69816 1.00000
  P2 P 0.23379 0.23379 0.29863 1.00000
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