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Co8Rh6N

Alexandria ALEX

Alex-ID: agm072145562 · Space group: P-1 (#2)

Basic Information

Formula
Co8Rh6N
Alex-ID
agm072145562
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.80
ų
Cell a
4.6072
Å
Cell b
6.2685
Å
Cell c
6.8002
Å
α angle
93.49
°
β angle
90.40
°
γ angle
111.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co8Rh6N
Co
8.00 · 53.3%
Rh
6.00 · 40.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-108.2221
eV
Raw total energy
-108.2221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.9972
Total magnetisation
15.7971
μB

Additional Information

Prototype ID

AB6C8_677_spg2

Decomposition

RhN2 Co Rh

Computed at

2024-10-06 23:19:25.997297

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: agm072145562).

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 agm072145562
data_agm072145562
_cell_length_a     4.60716
_cell_length_b     6.26850
_cell_length_c     6.80021
_cell_angle_alpha  93.48657
_cell_angle_beta   90.40316
_cell_angle_gamma  111.88926
_cell_volume       181.80045
_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 0.17509 0.99196 0.75106 1.00000
  Co2 Co 0.82491 0.00804 0.24894 1.00000
  Co3 Co 0.41670 0.14232 0.10757 1.00000
  Co4 Co 0.12168 0.57358 0.68572 1.00000
  Co5 Co 0.96634 0.28963 0.96754 1.00000
  Co6 Co 0.58330 0.85768 0.89243 1.00000
  Co7 Co 0.87832 0.42642 0.31428 1.00000
  Co8 Co 0.03366 0.71037 0.03246 1.00000
  Rh1 Rh 0.55178 0.43094 0.82522 1.00000
  Rh2 Rh 0.69661 0.71467 0.53654 1.00000
  Rh3 Rh 0.25957 0.85161 0.39111 1.00000
  Rh4 Rh 0.44822 0.56906 0.17478 1.00000
  Rh5 Rh 0.30339 0.28533 0.46346 1.00000
  Rh6 Rh 0.74043 0.14839 0.60889 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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