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CrPdRhSe4

Alexandria ALEX

Alex-ID: agm066044634 · Space group: Imma (#74)

Basic Information

Formula
CrPdRhSe4
Alex-ID
agm066044634
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
288.51
ų
Cell a
7.3709
Å
Cell b
7.3709
Å
Cell c
7.3709
Å
α angle
119.50
°
β angle
117.85
°
γ angle
92.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPdRhSe4
Cr
2.00 · 14.3%
Pd
2.00 · 14.3%
Rh
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.4090
eV/atom
Corrected total energy
-77.9856
eV
Raw total energy
-77.9856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.2933
Total magnetisation
5.3537
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Pd17Se15 Pd(RhSe2)2 Cr2Se3 RhSe2

Computed at

2025-03-02 09:15:09

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: agm066044634).

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 agm066044634
data_agm066044634
_cell_length_a     7.37089
_cell_length_b     7.37089
_cell_length_c     7.37089
_cell_angle_alpha  119.50306
_cell_angle_beta   117.84980
_cell_angle_gamma  92.31392
_cell_volume       288.50677
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.12299 0.37299 0.75000 1.00000
  Pd2 Pd 0.87701 0.62701 0.25000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.27368 0.24602 0.02766 1.00000
  Se2 Se 0.28164 0.75398 0.52766 1.00000
  Se3 Se 0.71836 0.24602 0.47234 1.00000
  Se4 Se 0.72632 0.75398 0.97234 1.00000
  Se5 Se 0.25453 0.22623 0.47170 1.00000
  Se6 Se 0.25453 0.78283 0.02830 1.00000
  Se7 Se 0.74547 0.21717 0.97170 1.00000
  Se8 Se 0.74547 0.77377 0.52830 1.00000
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