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Cr5(HN)2

Alexandria ALEX

Alex-ID: agm007275142 · Space group: C2/m (#12)

Basic Information

Formula
Cr5(HN)2
Alex-ID
agm007275142
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.27
ų
Cell a
7.1145
Å
Cell b
7.1145
Å
Cell c
3.9969
Å
α angle
90.14
°
β angle
90.14
°
γ angle
23.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5(HN)2
Cr
5.00 · 55.6%
H
2.00 · 22.2%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
-0.1312
eV/atom
Corrected total energy
-71.6821
eV
Raw total energy
-71.6821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
3.8621
Total magnetisation
1.5692
μB

Additional Information

Prototype ID

A2B2C5_9_spg12

Decomposition

CrH Cr2N H3N

Computed at

2024-10-15 10:27:17.935282

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: agm007275142).

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 agm007275142
data_agm007275142
_cell_length_a     7.11455
_cell_length_b     7.11455
_cell_length_c     3.99686
_cell_angle_alpha  90.14394
_cell_angle_beta   90.14394
_cell_angle_gamma  23.06770
_cell_volume       79.26785
_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 0.72921 0.72921 0.72610 1.00000
  Cr2 Cr 0.27079 0.27079 0.27390 1.00000
  Cr3 Cr 0.89611 0.89611 0.97564 1.00000
  Cr4 Cr 0.10389 0.10389 0.02436 1.00000
  Cr5 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.52712 0.52712 0.22820 1.00000
  H2 H 0.47288 0.47288 0.77180 1.00000
  N1 N 0.85200 0.85200 0.45971 1.00000
  N2 N 0.14800 0.14800 0.54029 1.00000
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