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Pr2Ho5U2

Alexandria ALEX

Alex-ID: agm009510134 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ho5U2
Alex-ID
agm009510134
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.34
ų
Cell a
3.6719
Å
Cell b
8.7530
Å
Cell c
8.9263
Å
α angle
100.78
°
β angle
90.03
°
γ angle
102.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho5U2
Pr
2.00 · 22.2%
Ho
5.00 · 55.6%
U
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
0.1586
eV/atom
Corrected total energy
-53.6093
eV
Raw total energy
-53.6093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.9950
Total magnetisation
1.8088
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Pr2Ho7 Pr U

Computed at

2024-06-01 08:36:59.413255

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: agm009510134).

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 agm009510134
data_agm009510134
_cell_length_a     3.67195
_cell_length_b     8.75295
_cell_length_c     8.92626
_cell_angle_alpha  100.78455
_cell_angle_beta   90.03231
_cell_angle_gamma  102.08847
_cell_volume       275.34080
_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 0.32580 0.65299 0.94724 1.00000
  Pr2 Pr 0.67420 0.34701 0.05276 1.00000
  Ho1 Ho 0.56636 0.13236 0.35454 1.00000
  Ho2 Ho 0.43364 0.86764 0.64546 1.00000
  Ho3 Ho 0.11983 0.23828 0.70102 1.00000
  Ho4 Ho 0.88017 0.76172 0.29898 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  U1 U 0.76253 0.52479 0.59706 1.00000
  U2 U 0.23747 0.47521 0.40294 1.00000
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