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PmCdRh

Alexandria ALEX

Alex-ID: agm017454034 · Space group: Cmcm (#63)

Basic Information

Formula
PmCdRh
Alex-ID
agm017454034
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
138.77
ų
Cell a
9.1204
Å
Cell b
9.1204
Å
Cell c
3.9844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCdRh
Pm
2.00 · 33.3%
Cd
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.5549
eV/atom
Corrected total energy
-29.3806
eV
Raw total energy
-29.3806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2273
eV
DOS at Fermi level
2.6729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_627_spg63

Decomposition

PmCdRh

Computed at

2025-04-15 02:45:45

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: agm017454034).

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 agm017454034
data_agm017454034
_cell_length_a     9.12036
_cell_length_b     9.12036
_cell_length_c     3.98437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.24707
_cell_volume       138.76922
_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
  Pm1 Pm 0.90591 0.09409 0.25000 1.00000
  Pm2 Pm 0.09409 0.90591 0.75000 1.00000
  Cd1 Cd 0.29203 0.70797 0.75000 1.00000
  Cd2 Cd 0.70797 0.29203 0.25000 1.00000
  Rh1 Rh 0.55147 0.44853 0.25000 1.00000
  Rh2 Rh 0.44853 0.55147 0.75000 1.00000
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