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Pr2CdAs4Rh3

Alexandria ALEX

Alex-ID: agm004525035 · Space group: P-4m2 (#115)

Basic Information

Formula
Pr2CdAs4Rh3
Alex-ID
agm004525035
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
197.46
ų
Cell a
4.3565
Å
Cell b
4.3565
Å
Cell c
10.4044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdAs4Rh3
Pr
2.00 · 20.0%
Cd
1.00 · 10.0%
As
4.00 · 40.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.7952
eV/atom
Corrected total energy
-59.0957
eV
Raw total energy
-59.0957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pr(AsRh)2 Cd41Rh8 As2Rh PrAs

Computed at

2022-06-21 02:31:28.565492

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: agm004525035).

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 agm004525035
data_agm004525035
_cell_length_a     4.35647
_cell_length_b     4.35647
_cell_length_c     10.40438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.46253
_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
  Pr1 Pr 0.50000 0.00000 0.23527 1.00000
  Pr2 Pr 0.00000 0.50000 0.76473 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.65082 1.00000
  As4 As 0.00000 0.50000 0.34918 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.88551 1.00000
  Rh3 Rh 0.00000 0.50000 0.11449 1.00000
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