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AcHf(WN3)2

Alexandria ALEX

Alex-ID: agm059108531 · Space group: C2/c (#15)

Basic Information

Formula
AcHf(WN3)2
Alex-ID
agm059108531
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
292.19
ų
Cell a
7.3603
Å
Cell b
7.3603
Å
Cell c
5.8017
Å
α angle
75.01
°
β angle
75.01
°
γ angle
81.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHf(WN3)2
Ac
2.00 · 10.0%
Hf
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2007
eV/atom
Corrected total energy
-199.3810
eV
Raw total energy
-199.3810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

AcHf(WN3)2

Computed at

2024-11-08 02:12:48.381301

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: agm059108531).

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 agm059108531
data_agm059108531
_cell_length_a     7.36026
_cell_length_b     7.36026
_cell_length_c     5.80171
_cell_angle_alpha  75.00899
_cell_angle_beta   75.00899
_cell_angle_gamma  81.55422
_cell_volume       292.19068
_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
  Ac1 Ac 0.32053 0.67947 0.25000 1.00000
  Ac2 Ac 0.67947 0.32053 0.75000 1.00000
  Hf1 Hf 0.92486 0.07514 0.25000 1.00000
  Hf2 Hf 0.07514 0.92486 0.75000 1.00000
  W1 W 0.37896 0.17105 0.35057 1.00000
  W2 W 0.82895 0.62104 0.14943 1.00000
  W3 W 0.62104 0.82895 0.64943 1.00000
  W4 W 0.17105 0.37896 0.85057 1.00000
  N1 N 0.19481 0.00726 0.35580 1.00000
  N2 N 0.99274 0.80519 0.14420 1.00000
  N3 N 0.80519 0.99274 0.64420 1.00000
  N4 N 0.00726 0.19481 0.85580 1.00000
  N5 N 0.62676 0.08214 0.24264 1.00000
  N6 N 0.91786 0.37324 0.25736 1.00000
  N7 N 0.37324 0.91786 0.75736 1.00000
  N8 N 0.08214 0.62676 0.74264 1.00000
  N9 N 0.36321 0.34135 0.56528 1.00000
  N10 N 0.65865 0.63679 0.93472 1.00000
  N11 N 0.63679 0.65865 0.43472 1.00000
  N12 N 0.34135 0.36321 0.06528 1.00000
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