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HfV4(MoN4)3

Alexandria ALEX

Alex-ID: agm044195236 · Space group: P1 (#1)

Basic Information

Formula
HfV4(MoN4)3
Alex-ID
agm044195236
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.68
ų
Cell a
5.5655
Å
Cell b
5.9884
Å
Cell c
7.8777
Å
α angle
98.59
°
β angle
100.31
°
γ angle
75.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfV4(MoN4)3
Hf
1.00 · 5.0%
V
4.00 · 20.0%
Mo
3.00 · 15.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2778
eV/atom
Formation energy
-0.7270
eV/atom
Corrected total energy
-188.8906
eV
Raw total energy
-188.8906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.9490
Total magnetisation
1.0188
μB

Additional Information

Prototype ID

AB3C4D12_410_spg1

Decomposition

Hf3N4 MoN2 N2 VN

Computed at

2024-10-15 00:07:57.821003

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: agm044195236).

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 agm044195236
data_agm044195236
_cell_length_a     5.56545
_cell_length_b     5.98842
_cell_length_c     7.87774
_cell_angle_alpha  98.58641
_cell_angle_beta   100.31462
_cell_angle_gamma  75.60501
_cell_volume       248.68154
_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 0.05986 0.99481 0.99258 1.00000
  V1 V 0.55193 0.51821 0.55494 1.00000
  V2 V 0.88870 0.55155 0.99936 1.00000
  V3 V 0.91532 0.96912 0.53001 1.00000
  V4 V 0.58030 0.12423 0.14058 1.00000
  Mo1 Mo 0.02500 0.45737 0.44254 1.00000
  Mo2 Mo 0.41041 0.97039 0.46675 1.00000
  Mo3 Mo 0.44435 0.39657 0.85834 1.00000
  N1 N 0.73288 0.72450 0.47816 1.00000
  N2 N 0.69775 0.55278 0.77413 1.00000
  N3 N 0.09495 0.46237 0.23737 1.00000
  N4 N 0.34008 0.29545 0.59638 1.00000
  N5 N 0.88729 0.04545 0.73931 1.00000
  N6 N 0.32162 0.99555 0.24112 1.00000
  N7 N 0.19054 0.62901 0.92311 1.00000
  N8 N 0.74685 0.31200 0.05315 1.00000
  N9 N 0.24203 0.75214 0.52814 1.00000
  N10 N 0.77946 0.84841 0.09121 1.00000
  N11 N 0.75648 0.25342 0.41006 1.00000
  N12 N 0.33420 0.14669 0.94276 1.00000
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