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AcY2WN4

Alexandria ALEX

Alex-ID: agm004776983 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcY2WN4
Alex-ID
agm004776983
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.47
ų
Cell a
3.4919
Å
Cell b
6.3439
Å
Cell c
12.0897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY2WN4
Ac
2.00 · 12.5%
Y
4.00 · 25.0%
W
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2572
eV/atom
Formation energy
-1.2779
eV/atom
Corrected total energy
-144.0420
eV
Raw total energy
-144.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Ac2WN4 YN W

Computed at

2022-07-18 13:31:13.683597

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: agm004776983).

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 agm004776983
data_agm004776983
_cell_length_a     3.49188
_cell_length_b     6.34389
_cell_length_c     12.08966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.97489
_cell_volume       257.46901
_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 0.08059 0.16117 0.75000 1.00000
  Ac2 Ac 0.91941 0.83883 0.25000 1.00000
  Y1 Y 0.37097 0.74193 0.53953 1.00000
  Y2 Y 0.62903 0.25807 0.03953 1.00000
  Y3 Y 0.62903 0.25807 0.46047 1.00000
  Y4 Y 0.37097 0.74193 0.96047 1.00000
  W1 W 0.82205 0.64410 0.75000 1.00000
  W2 W 0.17795 0.35590 0.25000 1.00000
  N1 N 0.26135 0.52270 0.11637 1.00000
  N2 N 0.73865 0.47730 0.61637 1.00000
  N3 N 0.73865 0.47730 0.88363 1.00000
  N4 N 0.26135 0.52270 0.38363 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.41578 0.83156 0.75000 1.00000
  N8 N 0.58422 0.16844 0.25000 1.00000
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