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Yb3Hf2NbN6

Alexandria ALEX

Alex-ID: agm078467673 · Space group: C2/m (#12)

Basic Information

Formula
Yb3Hf2NbN6
Alex-ID
agm078467673
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.87
ų
Cell a
5.6586
Å
Cell b
5.6586
Å
Cell c
5.7921
Å
α angle
80.63
°
β angle
99.37
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Hf2NbN6
Yb
3.00 · 25.0%
Hf
2.00 · 16.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-1.7488
eV/atom
Corrected total energy
-103.2553
eV
Raw total energy
-103.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

YbNbN2 YbHfN2

Computed at

2025-01-09 19:18:57

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: agm078467673).

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 agm078467673
data_agm078467673
_cell_length_a     5.65856
_cell_length_b     5.65856
_cell_length_c     5.79211
_cell_angle_alpha  80.62710
_cell_angle_beta   99.37290
_cell_angle_gamma  60.01019
_cell_volume       151.87195
_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
  Yb1 Yb 0.83404 0.83404 0.50000 1.00000
  Yb2 Yb 0.16596 0.16596 0.50000 1.00000
  Yb3 Yb 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.66671 0.66671 0.00000 1.00000
  Hf2 Hf 0.33329 0.33329 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.59439 0.07389 0.77841 1.00000
  N2 N 0.40561 0.92611 0.22159 1.00000
  N3 N 0.07389 0.59439 0.22159 1.00000
  N4 N 0.92611 0.40561 0.77841 1.00000
  N5 N 0.74208 0.25792 0.22173 1.00000
  N6 N 0.25792 0.74208 0.77827 1.00000
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