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UPaRe

Alexandria ALEX

Alex-ID: agm005690347 · Space group: P2_1/c (#14)

Basic Information

Formula
UPaRe
Alex-ID
agm005690347
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
253.30
ų
Cell a
6.9940
Å
Cell b
5.4491
Å
Cell c
7.7699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
58.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPaRe
U
4.00 · 33.3%
Pa
4.00 · 33.3%
Re
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.0907
eV/atom
Corrected total energy
-131.8516
eV
Raw total energy
-131.8516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
22.7025
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC_9589_spg14

Decomposition

Pa2Re PaRe2 U

Computed at

2023-06-19 12:43:35.788746

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: agm005690347).

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 agm005690347
data_agm005690347
_cell_length_a     6.99405
_cell_length_b     5.44906
_cell_length_c     7.76993
_cell_angle_alpha  89.99989
_cell_angle_beta   90.00063
_cell_angle_gamma  58.80556
_cell_volume       253.30491
_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 0.86148 0.47681 0.39602 1.00000
  U2 U 0.63850 0.02321 0.89601 1.00000
  U3 U 0.36150 0.97679 0.10399 1.00000
  U4 U 0.13852 0.52319 0.60398 1.00000
  Pa1 Pa 0.94153 0.82722 0.18308 1.00000
  Pa2 Pa 0.55846 0.67280 0.68308 1.00000
  Pa3 Pa 0.05847 0.17278 0.81692 1.00000
  Pa4 Pa 0.44154 0.32720 0.31692 1.00000
  Re1 Re 0.23354 0.93098 0.44128 1.00000
  Re2 Re 0.73355 0.43098 0.05872 1.00000
  Re3 Re 0.26645 0.56902 0.94127 1.00000
  Re4 Re 0.76646 0.06902 0.55872 1.00000
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