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CaP3Rh

Alexandria ALEX

Alex-ID: agm005528016 · Space group: Imma (#74)

Basic Information

Formula
CaP3Rh
Alex-ID
agm005528016
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
345.69
ų
Cell a
8.1964
Å
Cell b
5.2440
Å
Cell c
8.0426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaP3Rh
P
12.00 · 60.0%
Ca
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3168
eV/atom
Formation energy
-0.5081
eV/atom
Corrected total energy
-112.4948
eV
Raw total energy
-112.4948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
9.5457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5309_spg62

Decomposition

CaP P2Rh

Computed at

2023-10-23 18:41:05

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: agm005528016).

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 agm005528016
data_agm005528016
_cell_length_a     8.19640
_cell_length_b     5.24402
_cell_length_c     8.04256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.68603
_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
  P1 P 0.84572 0.49997 0.75000 1.00000
  P2 P 0.34572 0.00003 0.25000 1.00000
  P3 P 0.15428 0.50003 0.25000 1.00000
  P4 P 0.65428 0.99997 0.75000 1.00000
  P5 P 0.25001 0.24983 0.89818 1.00000
  P6 P 0.75001 0.25017 0.10182 1.00000
  P7 P 0.74999 0.75017 0.39818 1.00000
  P8 P 0.24999 0.74983 0.60182 1.00000
  P9 P 0.74999 0.75017 0.10182 1.00000
  P10 P 0.24999 0.74983 0.89818 1.00000
  P11 P 0.25001 0.24983 0.60182 1.00000
  P12 P 0.75001 0.25017 0.39818 1.00000
  Ca1 Ca 0.98058 0.99992 0.75000 1.00000
  Ca2 Ca 0.48058 0.50008 0.25000 1.00000
  Ca3 Ca 0.01942 0.00008 0.25000 1.00000
  Ca4 Ca 0.51942 0.49992 0.75000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
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