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LaCeWN4

Alexandria ALEX

Alex-ID: agm064302194 · Space group: I4mm (#107)

Basic Information

Formula
LaCeWN4
Alex-ID
agm064302194
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
99.51
ų
Cell a
3.9763
Å
Cell b
3.9763
Å
Cell c
6.8931
Å
α angle
73.23
°
β angle
106.77
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeWN4
La
1.00 · 14.3%
Ce
1.00 · 14.3%
W
1.00 · 14.3%
N
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.3629
eV/atom
Corrected total energy
-65.1644
eV
Raw total energy
-65.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2174
Total magnetisation
0.5221
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

La3(WN3)2 Ce3WN6

Computed at

2025-05-06 11:47:52

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: agm064302194).

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 agm064302194
data_agm064302194
_cell_length_a     3.97626
_cell_length_b     3.97626
_cell_length_c     6.89306
_cell_angle_alpha  73.23397
_cell_angle_beta   106.76603
_cell_angle_gamma  90.01551
_cell_volume       99.50532
_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
  La1 La 0.35659 0.64341 0.71292 1.00000
  Ce1 Ce 0.64755 0.35245 0.29400 1.00000
  W1 W 0.01003 0.98997 0.01958 1.00000
  N1 N 0.00045 0.49965 0.00057 1.00000
  N2 N 0.50035 0.99955 0.00057 1.00000
  N3 N 0.82114 0.17886 0.64185 1.00000
  N4 N 0.16459 0.83541 0.33056 1.00000
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