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U5As7Rh9

Alexandria ALEX

Alex-ID: agm009345705 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
U5As7Rh9
Alex-ID
agm009345705
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
372.78
ų
Cell a
10.2515
Å
Cell b
10.2515
Å
Cell c
4.0959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5As7Rh9
U
5.00 · 23.8%
As
7.00 · 33.3%
Rh
9.00 · 42.9%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.6595
eV/atom
Corrected total energy
-169.0010
eV
Raw total energy
-169.0010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2007
Total magnetisation
11.3320
μB

Additional Information

Prototype ID

A5B7C9_3_spg174

Decomposition

U3(AsRh)4 URh3 As2Rh

Computed at

2024-05-09 10:52:08.794342

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: agm009345705).

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 agm009345705
data_agm009345705
_cell_length_a     10.25150
_cell_length_b     10.25150
_cell_length_c     4.09592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.78344
_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 0.66667 0.33333 0.50000 1.00000
  U2 U 0.33333 0.66667 0.00000 1.00000
  U3 U 0.10753 0.23519 0.00000 1.00000
  U4 U 0.76481 0.87233 0.00000 1.00000
  U5 U 0.12767 0.89247 0.00000 1.00000
  As1 As 0.84789 0.27426 0.00000 1.00000
  As2 As 0.72574 0.57363 0.00000 1.00000
  As3 As 0.42637 0.15211 0.00000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
  As5 As 0.32602 0.44023 0.50000 1.00000
  As6 As 0.55977 0.88579 0.50000 1.00000
  As7 As 0.11421 0.67398 0.50000 1.00000
  Rh1 Rh 0.59190 0.04055 0.00000 1.00000
  Rh2 Rh 0.95945 0.55135 0.00000 1.00000
  Rh3 Rh 0.44865 0.40810 0.00000 1.00000
  Rh4 Rh 0.82381 0.11680 0.50000 1.00000
  Rh5 Rh 0.88320 0.70701 0.50000 1.00000
  Rh6 Rh 0.29299 0.17619 0.50000 1.00000
  Rh7 Rh 0.07044 0.41652 0.50000 1.00000
  Rh8 Rh 0.58348 0.65392 0.50000 1.00000
  Rh9 Rh 0.34608 0.92956 0.50000 1.00000
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