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Ca4PRh6

Alexandria ALEX

Alex-ID: agm005508642 · Space group: Amm2 (#38)

Basic Information

Formula
Ca4PRh6
Alex-ID
agm005508642
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
220.85
ų
Cell a
10.1168
Å
Cell b
10.1168
Å
Cell c
3.7508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PRh6
Ca
4.00 · 36.4%
P
1.00 · 9.1%
Rh
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3048
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-60.9070
eV
Raw total energy
-60.9070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_199_spg38

Decomposition

Ca3(PRh)2 CaRh2

Computed at

2023-03-15 11:43:56.586494

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: agm005508642).

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 agm005508642
data_agm005508642
_cell_length_a     10.11680
_cell_length_b     10.11680
_cell_length_c     3.75078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.87940
_cell_volume       220.85220
_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 0.34954 0.65046 0.00000 1.00000
  Ca2 Ca 0.80498 0.19502 0.50000 1.00000
  Ca3 Ca 0.84106 0.65066 0.50000 1.00000
  Ca4 Ca 0.34934 0.15894 0.50000 1.00000
  P1 P 0.94688 0.05312 0.00000 1.00000
  Rh1 Rh 0.50196 0.49804 0.00000 1.00000
  Rh2 Rh 0.49742 0.07920 0.00000 1.00000
  Rh3 Rh 0.92080 0.50258 0.00000 1.00000
  Rh4 Rh 0.22618 0.77382 0.50000 1.00000
  Rh5 Rh 0.17000 0.27487 0.50000 1.00000
  Rh6 Rh 0.72513 0.83000 0.50000 1.00000
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