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U2CdPt2Rh5

Alexandria ALEX

Alex-ID: agm045754909 · Space group: P4/m (#83)

Basic Information

Formula
U2CdPt2Rh5
Alex-ID
agm045754909
Elements
4
Sites
20
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
337.58
ų
Cell a
9.3585
Å
Cell b
9.3585
Å
Cell c
3.8544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2CdPt2Rh5
U
4.00 · 20.0%
Cd
2.00 · 10.0%
Pt
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.5762
eV/atom
Corrected total energy
-156.3896
eV
Raw total energy
-156.3896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
11.0715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

U2PtRh5 CdPt

Computed at

2024-11-01 03:42:27.085747

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: agm045754909).

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 agm045754909
data_agm045754909
_cell_length_a     9.35851
_cell_length_b     9.35851
_cell_length_c     3.85441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.57610
_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 0.30931 0.89084 0.00000 1.00000
  U2 U 0.69069 0.10916 0.00000 1.00000
  U3 U 0.10916 0.30931 0.00000 1.00000
  U4 U 0.89084 0.69069 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.80418 0.39594 0.00000 1.00000
  Pt2 Pt 0.19582 0.60406 0.00000 1.00000
  Pt3 Pt 0.60406 0.80418 0.00000 1.00000
  Pt4 Pt 0.39594 0.19582 0.00000 1.00000
  Rh1 Rh 0.28653 0.39139 0.50000 1.00000
  Rh2 Rh 0.71347 0.60861 0.50000 1.00000
  Rh3 Rh 0.60861 0.28653 0.50000 1.00000
  Rh4 Rh 0.08325 0.79261 0.50000 1.00000
  Rh5 Rh 0.39139 0.71347 0.50000 1.00000
  Rh6 Rh 0.91675 0.20739 0.50000 1.00000
  Rh7 Rh 0.79261 0.91675 0.50000 1.00000
  Rh8 Rh 0.20739 0.08325 0.50000 1.00000
  Rh9 Rh 0.50000 0.00000 0.50000 1.00000
  Rh10 Rh 0.00000 0.50000 0.50000 1.00000
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