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Zr3U5(P3Rh4)4

Alexandria ALEX

Alex-ID: agm017665732 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Zr3U5(P3Rh4)4
Alex-ID
agm017665732
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
564.14
ų
Cell a
12.9197
Å
Cell b
12.9197
Å
Cell c
3.9026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3U5(P3Rh4)4
Zr
3.00 · 8.3%
U
5.00 · 13.9%
P
12.00 · 33.3%
Rh
16.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9999
eV/atom
Corrected total energy
-300.6245
eV
Raw total energy
-300.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
34.8396
Total magnetisation
11.4097
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

Zr3U5(P3Rh4)4

Computed at

2024-12-29 21:02:11

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: agm017665732).

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 agm017665732
data_agm017665732
_cell_length_a     12.91965
_cell_length_b     12.91965
_cell_length_c     3.90258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       564.13651
_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
  Zr1 Zr 0.44930 0.00000 0.00000 1.00000
  Zr2 Zr 0.55070 0.55070 0.00000 1.00000
  Zr3 Zr 0.00000 0.44930 0.00000 1.00000
  U1 U 0.81656 0.00000 0.50000 1.00000
  U2 U 0.18344 0.18344 0.50000 1.00000
  U3 U 0.00000 0.81656 0.50000 1.00000
  U4 U 0.66667 0.33333 0.00000 1.00000
  U5 U 0.33333 0.66667 0.00000 1.00000
  P1 P 0.17744 0.00000 0.00000 1.00000
  P2 P 0.82256 0.82256 0.00000 1.00000
  P3 P 0.00000 0.17744 0.00000 1.00000
  P4 P 0.83011 0.31624 0.50000 1.00000
  P5 P 0.48613 0.16989 0.50000 1.00000
  P6 P 0.68376 0.51387 0.50000 1.00000
  P7 P 0.31624 0.83011 0.50000 1.00000
  P8 P 0.16989 0.48613 0.50000 1.00000
  P9 P 0.51387 0.68376 0.50000 1.00000
  P10 P 0.65083 0.00000 0.00000 1.00000
  P11 P 0.34917 0.34917 0.00000 1.00000
  P12 P 0.00000 0.65083 0.00000 1.00000
  Rh1 Rh 0.28167 0.00000 0.50000 1.00000
  Rh2 Rh 0.71833 0.71833 0.50000 1.00000
  Rh3 Rh 0.00000 0.28167 0.50000 1.00000
  Rh4 Rh 0.82400 0.19733 0.00000 1.00000
  Rh5 Rh 0.37333 0.17600 0.00000 1.00000
  Rh6 Rh 0.80267 0.62667 0.00000 1.00000
  Rh7 Rh 0.19733 0.82400 0.00000 1.00000
  Rh8 Rh 0.17600 0.37333 0.00000 1.00000
  Rh9 Rh 0.62667 0.80267 0.00000 1.00000
  Rh10 Rh 0.64664 0.12865 0.50000 1.00000
  Rh11 Rh 0.48201 0.35336 0.50000 1.00000
  Rh12 Rh 0.87135 0.51799 0.50000 1.00000
  Rh13 Rh 0.12865 0.64664 0.50000 1.00000
  Rh14 Rh 0.35336 0.48201 0.50000 1.00000
  Rh15 Rh 0.51799 0.87135 0.50000 1.00000
  Rh16 Rh 0.00000 0.00000 0.00000 1.00000
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