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CoNi2RhSe6

Alexandria ALEX

Alex-ID: agm004979397 · Space group: C2/c (#15)

Basic Information

Formula
CoNi2RhSe6
Alex-ID
agm004979397
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
360.26
ų
Cell a
6.3272
Å
Cell b
7.8319
Å
Cell c
7.8319
Å
α angle
95.76
°
β angle
76.03
°
γ angle
76.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi2RhSe6
Co
2.00 · 10.0%
Ni
4.00 · 20.0%
Rh
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.2620
eV/atom
Corrected total energy
-99.2141
eV
Raw total energy
-99.2141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
12.2825
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D6_817_spg15

Decomposition

Co4Ni5Se12 Ni3Se4 RhSe2

Computed at

2022-07-22 11:13:28.781684

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: agm004979397).

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 agm004979397
data_agm004979397
_cell_length_a     6.32719
_cell_length_b     7.83195
_cell_length_c     7.83195
_cell_angle_alpha  95.75813
_cell_angle_beta   76.02716
_cell_angle_gamma  76.02716
_cell_volume       360.25523
_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
  Co1 Co 0.25000 0.23787 0.76213 1.00000
  Co2 Co 0.75000 0.76213 0.23787 1.00000
  Ni1 Ni 0.26843 0.71091 0.53518 1.00000
  Ni2 Ni 0.23157 0.46482 0.28909 1.00000
  Ni3 Ni 0.73157 0.28909 0.46482 1.00000
  Ni4 Ni 0.76843 0.53518 0.71091 1.00000
  Rh1 Rh 0.25000 0.91618 0.08382 1.00000
  Rh2 Rh 0.75000 0.08382 0.91618 1.00000
  Se1 Se 0.16554 0.95242 0.78651 1.00000
  Se2 Se 0.33446 0.21349 0.04758 1.00000
  Se3 Se 0.83446 0.04758 0.21349 1.00000
  Se4 Se 0.66554 0.78651 0.95242 1.00000
  Se5 Se 0.36067 0.92160 0.36084 1.00000
  Se6 Se 0.13933 0.63916 0.07840 1.00000
  Se7 Se 0.63933 0.07840 0.63916 1.00000
  Se8 Se 0.86067 0.36084 0.92160 1.00000
  Se9 Se 0.90513 0.70261 0.49216 1.00000
  Se10 Se 0.59487 0.50784 0.29739 1.00000
  Se11 Se 0.09487 0.29739 0.50784 1.00000
  Se12 Se 0.40513 0.49216 0.70261 1.00000
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