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Y2HfN3

Alexandria ALEX

Alex-ID: agm033609102 · Space group: C2/m (#12)

Basic Information

Formula
Y2HfN3
Alex-ID
agm033609102
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.07
ų
Cell a
7.5513
Å
Cell b
7.5513
Å
Cell c
6.7785
Å
α angle
76.77
°
β angle
103.23
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HfN3
Y
4.00 · 33.3%
Hf
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.9380
eV/atom
Corrected total energy
-116.7295
eV
Raw total energy
-116.7295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
1.8322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

Y2HfN3

Computed at

2025-01-21 06:15:46

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: agm033609102).

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 agm033609102
data_agm033609102
_cell_length_a     7.55134
_cell_length_b     7.55134
_cell_length_c     6.77855
_cell_angle_alpha  76.77223
_cell_angle_beta   103.22777
_cell_angle_gamma  154.27761
_cell_volume       163.07282
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.83330 0.16670 0.16692 1.00000
  Y4 Y 0.16670 0.83330 0.83308 1.00000
  Hf1 Hf 0.83263 0.16737 0.66538 1.00000
  Hf2 Hf 0.16737 0.83263 0.33462 1.00000
  N1 N 0.33181 0.66819 0.89586 1.00000
  N2 N 0.67273 0.32727 0.56936 1.00000
  N3 N 0.66819 0.33181 0.10414 1.00000
  N4 N 0.00915 0.99085 0.25595 1.00000
  N5 N 0.99085 0.00915 0.74405 1.00000
  N6 N 0.32727 0.67273 0.43064 1.00000
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