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CaPaP2Rh5

Alexandria ALEX

Alex-ID: agm005149045 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaPaP2Rh5
Alex-ID
agm005149045
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
174.66
ų
Cell a
4.0397
Å
Cell b
4.0397
Å
Cell c
10.7027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPaP2Rh5
Ca
1.00 · 11.1%
Pa
1.00 · 11.1%
P
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4196
eV/atom
Formation energy
-0.6037
eV/atom
Corrected total energy
-64.5113
eV
Raw total energy
-64.5113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_212_spg123

Decomposition

CaPaP2Rh5

Computed at

2023-01-17 20:30:02.672557

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: agm005149045).

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 agm005149045
data_agm005149045
_cell_length_a     4.03974
_cell_length_b     4.03974
_cell_length_c     10.70272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.66268
_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 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.70938 1.00000
  P2 P 0.00000 0.00000 0.29062 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.81595 1.00000
  Rh3 Rh 0.50000 0.00000 0.18405 1.00000
  Rh4 Rh 0.00000 0.50000 0.18405 1.00000
  Rh5 Rh 0.50000 0.00000 0.81595 1.00000
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