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Cr2RhSe

Alexandria ALEX

Alex-ID: agm002819986 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Cr2RhSe
Alex-ID
agm002819986
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
123.47
ų
Cell a
6.8513
Å
Cell b
6.8513
Å
Cell c
5.5126
Å
α angle
51.58
°
β angle
51.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2RhSe
Cr
4.00 · 50.0%
Rh
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6171
eV/atom
Formation energy
0.3511
eV/atom
Corrected total energy
-57.3686
eV
Raw total energy
-57.3686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6082
Total magnetisation
10.5463
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cr3Se4 CrRh2 Cr

Computed at

2017-01-17 12:34:11

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: agm002819986).

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 agm002819986
data_agm002819986
_cell_length_a     6.85131
_cell_length_b     6.85131
_cell_length_c     5.51258
_cell_angle_alpha  51.57970
_cell_angle_beta   51.57970
_cell_angle_gamma  90.00000
_cell_volume       123.46573
_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 0.61132 0.12500 0.25000 1.00000
  Cr2 Cr 0.13868 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.38868 0.75000 1.00000
  Cr4 Cr 0.87500 0.86132 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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