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HfNb2CdN4

Alexandria ALEX

Alex-ID: agm012391201 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
HfNb2CdN4
Alex-ID
agm012391201
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
188.84
ų
Cell a
6.4389
Å
Cell b
6.4389
Å
Cell c
6.4389
Å
α angle
120.55
°
β angle
119.38
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNb2CdN4
Hf
2.00 · 12.5%
Nb
4.00 · 25.0%
Cd
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3297
eV/atom
Formation energy
-0.9017
eV/atom
Corrected total energy
-140.0796
eV
Raw total energy
-140.0796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
6.8475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Nb5N6 Hf3N4 Cd CdN

Computed at

2024-06-24 11:47:49.711383

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: agm012391201).

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 agm012391201
data_agm012391201
_cell_length_a     6.43891
_cell_length_b     6.43891
_cell_length_c     6.43891
_cell_angle_alpha  120.55459
_cell_angle_beta   119.37591
_cell_angle_gamma  90.06323
_cell_volume       188.83929
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  N1 N 0.72929 0.24697 0.48232 1.00000
  N2 N 0.26465 0.24697 0.01768 1.00000
  N3 N 0.73535 0.75303 0.98232 1.00000
  N4 N 0.27071 0.75303 0.51768 1.00000
  N5 N 0.74465 0.23704 0.99238 1.00000
  N6 N 0.74465 0.75227 0.50762 1.00000
  N7 N 0.25535 0.24773 0.49238 1.00000
  N8 N 0.25535 0.76296 0.00762 1.00000
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