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ErUP2Rh5

Alexandria ALEX

Alex-ID: agm005149112 · Space group: P4/mmm (#123)

Basic Information

Formula
ErUP2Rh5
Alex-ID
agm005149112
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
169.95
ų
Cell a
3.9590
Å
Cell b
3.9590
Å
Cell c
10.8429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErUP2Rh5
Er
1.00 · 11.1%
U
1.00 · 11.1%
P
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4163
eV/atom
Formation energy
-0.5343
eV/atom
Corrected total energy
-68.2365
eV
Raw total energy
-68.2365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
6.9542
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_212_spg123

Decomposition

Er7P12Rh17 Er5P7Rh9 URh3 U3(PRh)4

Computed at

2023-01-17 21:01:54.195728

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: agm005149112).

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 agm005149112
data_agm005149112
_cell_length_a     3.95904
_cell_length_b     3.95904
_cell_length_c     10.84285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.95063
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.70730 1.00000
  P2 P 0.00000 0.00000 0.29270 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.82623 1.00000
  Rh3 Rh 0.50000 0.00000 0.17377 1.00000
  Rh4 Rh 0.00000 0.50000 0.17377 1.00000
  Rh5 Rh 0.50000 0.00000 0.82623 1.00000
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