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Ho2CrN4

Alexandria ALEX

Alex-ID: agm003449451 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho2CrN4
Alex-ID
agm003449451
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
187.32
ų
Cell a
5.4852
Å
Cell b
5.4625
Å
Cell c
6.5746
Å
α angle
90.00
°
β angle
108.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2CrN4
Ho
4.00 · 28.6%
Cr
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-1.3332
eV/atom
Corrected total energy
-119.8449
eV
Raw total energy
-119.8449
eV

Electronic Structure

Indirect band gap
1.0537
eV
Direct band gap
1.1624
eV
DOS at Fermi level
-0.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

CrN2 HoN

Computed at

2022-02-18 08:05:26.805650

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: agm003449451).

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 agm003449451
data_agm003449451
_cell_length_a     5.48519
_cell_length_b     5.46255
_cell_length_c     6.57460
_cell_angle_alpha  90.00000
_cell_angle_beta   108.03279
_cell_angle_gamma  90.00000
_cell_volume       187.31897
_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
  Ho1 Ho 0.69660 0.75000 0.03624 1.00000
  Ho2 Ho 0.30340 0.25000 0.96376 1.00000
  Ho3 Ho 0.23282 0.25000 0.43681 1.00000
  Ho4 Ho 0.76718 0.75000 0.56319 1.00000
  Cr1 Cr 0.25118 0.75000 0.19725 1.00000
  Cr2 Cr 0.74882 0.25000 0.80275 1.00000
  N1 N 0.46793 0.50498 0.25631 1.00000
  N2 N 0.07853 0.75000 0.93130 1.00000
  N3 N 0.92147 0.25000 0.06870 1.00000
  N4 N 0.46793 0.99502 0.25631 1.00000
  N5 N 0.95265 0.25000 0.64648 1.00000
  N6 N 0.53207 0.00498 0.74369 1.00000
  N7 N 0.53207 0.49502 0.74369 1.00000
  N8 N 0.04735 0.75000 0.35352 1.00000
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