Navigation

HEAS Data Platform · Materials Science Database

Ce3W2N7

Alexandria ALEX

Alex-ID: agm003350985 · Space group: Cmmm (#65)

Basic Information

Formula
Ce3W2N7
Alex-ID
agm003350985
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.15
ų
Cell a
3.8959
Å
Cell b
4.0599
Å
Cell c
10.2029
Å
α angle
101.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3W2N7
Ce
3.00 · 25.0%
W
2.00 · 16.7%
N
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2602
eV/atom
Formation energy
-1.0762
eV/atom
Corrected total energy
-112.2902
eV
Raw total energy
-112.2902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
13.2445
Total magnetisation
1.7111
μB

Additional Information

Prototype ID

A2B3C7_120_spg65

Decomposition

CeWN3 Ce3WN6 CeWN2

Computed at

2022-02-03 01:22:06.776660

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: agm003350985).

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 agm003350985
data_agm003350985
_cell_length_a     3.89586
_cell_length_b     4.05992
_cell_length_c     10.20292
_cell_angle_alpha  101.47609
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.15216
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.68177 0.36353 1.00000
  Ce3 Ce 0.50000 0.31823 0.63647 1.00000
  W1 W 0.00000 0.89716 0.79433 1.00000
  W2 W 0.00000 0.10284 0.20567 1.00000
  N1 N 0.00000 0.40208 0.80416 1.00000
  N2 N 0.00000 0.79646 0.59291 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.00000 0.59792 0.19584 1.00000
  N5 N 0.50000 0.10442 0.20885 1.00000
  N6 N 0.50000 0.89558 0.79115 1.00000
  N7 N 0.00000 0.20354 0.40709 1.00000
Get direct link