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YHo2NbN4

Alexandria ALEX

Alex-ID: agm017608235 · Space group: Imma (#74)

Basic Information

Formula
YHo2NbN4
Alex-ID
agm017608235
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
214.05
ų
Cell a
6.7109
Å
Cell b
6.7109
Å
Cell c
6.7109
Å
α angle
119.66
°
β angle
120.13
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2NbN4
Y
2.00 · 12.5%
Ho
4.00 · 25.0%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-1.7131
eV/atom
Corrected total energy
-142.4093
eV
Raw total energy
-142.4093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
4.8778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1023_spg46

Decomposition

Y4HoN5 YHo4N5 HoNbN2

Computed at

2024-06-27 09:49:42.151942

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: agm017608235).

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 agm017608235
data_agm017608235
_cell_length_a     6.71094
_cell_length_b     6.71094
_cell_length_c     6.71094
_cell_angle_alpha  119.65651
_cell_angle_beta   120.13204
_cell_angle_gamma  90.18371
_cell_volume       214.05084
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  N1 N 0.26274 0.76107 0.50167 1.00000
  N2 N 0.75940 0.76107 0.99833 1.00000
  N3 N 0.24060 0.23893 0.00167 1.00000
  N4 N 0.73726 0.23893 0.49833 1.00000
  N5 N 0.25084 0.23614 0.48530 1.00000
  N6 N 0.25084 0.76555 0.01470 1.00000
  N7 N 0.74916 0.23445 0.98530 1.00000
  N8 N 0.74916 0.76386 0.51470 1.00000
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