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Cr6HRh2N

Alexandria ALEX

Alex-ID: agm007197272 · Space group: Fm-3m (#225)

Basic Information

Formula
Cr6HRh2N
Alex-ID
agm007197272
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
106.40
ų
Cell a
5.3189
Å
Cell b
5.3189
Å
Cell c
5.3189
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6HRh2N
Cr
6.00 · 60.0%
H
1.00 · 10.0%
Rh
2.00 · 20.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.1874
eV/atom
Corrected total energy
-85.5093
eV
Raw total energy
-85.5093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5857
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D6_2155_spg8

Decomposition

Cr2HRh2 Cr2N Cr

Computed at

2024-01-28 18:59:40.345284

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: agm007197272).

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 agm007197272
data_agm007197272
_cell_length_a     5.31892
_cell_length_b     5.31892
_cell_length_c     5.31892
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       106.40333
_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 0.25762 0.74238 0.74238 1.00000
  Cr2 Cr 0.74238 0.74238 0.25762 1.00000
  Cr3 Cr 0.74238 0.25762 0.25762 1.00000
  Cr4 Cr 0.25762 0.74238 0.25762 1.00000
  Cr5 Cr 0.25762 0.25762 0.74238 1.00000
  Cr6 Cr 0.74238 0.25762 0.74238 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.75000 0.75000 0.75000 1.00000
  Rh2 Rh 0.25000 0.25000 0.25000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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