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CaPuAs2Rh5

Alexandria ALEX

Alex-ID: agm019233166 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaPuAs2Rh5
Alex-ID
agm019233166
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
157.83
ų
Cell a
4.1758
Å
Cell b
4.1758
Å
Cell c
9.0509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuAs2Rh5
Ca
1.00 · 11.1%
Pu
1.00 · 11.1%
As
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.6424
eV/atom
Corrected total energy
-68.1714
eV
Raw total energy
-68.1714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9884
Total magnetisation
3.6998
μB

Additional Information

Prototype ID

ABC2D5_28_spg123

Decomposition

Ca5As12Rh19 Ca10As19Rh28 PuRh2

Computed at

2024-09-25 17:17:20.011613

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: agm019233166).

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 agm019233166
data_agm019233166
_cell_length_a     4.17585
_cell_length_b     4.17585
_cell_length_c     9.05089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.82679
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.14415 1.00000
  As2 As 0.50000 0.50000 0.85585 1.00000
  Rh1 Rh 0.00000 0.50000 0.27738 1.00000
  Rh2 Rh 0.50000 0.00000 0.27738 1.00000
  Rh3 Rh 0.00000 0.50000 0.72262 1.00000
  Rh4 Rh 0.50000 0.00000 0.72262 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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