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Ce3Ag3N

Alexandria ALEX

Alex-ID: agm044243263 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ce3Ag3N
Alex-ID
agm044243263
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
600.60
ų
Cell a
9.4703
Å
Cell b
9.4703
Å
Cell c
9.4703
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ag3N
Ce
12.00 · 42.9%
Ag
12.00 · 42.9%
N
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.5393
eV/atom
Corrected total energy
-152.3319
eV
Raw total energy
-152.3319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
67.1498
Total magnetisation
13.0306
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

CeAg2 Ce CeN

Computed at

2025-01-05 20:40:36

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: agm044243263).

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 agm044243263
data_agm044243263
_cell_length_a     9.47034
_cell_length_b     9.47034
_cell_length_c     9.47034
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       600.59543
_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 0.06055 0.06055 0.43945 1.00000
  Ce2 Ce 0.81055 0.18945 0.18945 1.00000
  Ce3 Ce 0.18945 0.81055 0.81055 1.00000
  Ce4 Ce 0.81055 0.81055 0.18945 1.00000
  Ce5 Ce 0.18945 0.81055 0.18945 1.00000
  Ce6 Ce 0.81055 0.18945 0.81055 1.00000
  Ce7 Ce 0.06055 0.43945 0.06055 1.00000
  Ce8 Ce 0.43945 0.06055 0.06055 1.00000
  Ce9 Ce 0.06055 0.43945 0.43945 1.00000
  Ce10 Ce 0.43945 0.06055 0.43945 1.00000
  Ce11 Ce 0.18945 0.18945 0.81055 1.00000
  Ce12 Ce 0.43945 0.43945 0.06055 1.00000
  Ag1 Ag 0.83016 0.83016 0.83016 1.00000
  Ag2 Ag 0.74048 0.41984 0.41984 1.00000
  Ag3 Ag 0.41984 0.41984 0.74048 1.00000
  Ag4 Ag 0.41984 0.74048 0.41984 1.00000
  Ag5 Ag 0.83016 0.83016 0.50952 1.00000
  Ag6 Ag 0.83016 0.50952 0.83016 1.00000
  Ag7 Ag 0.50952 0.83016 0.83016 1.00000
  Ag8 Ag 0.41984 0.41984 0.41984 1.00000
  Ag9 Ag 0.62500 0.62500 0.62500 1.00000
  Ag10 Ag 0.12500 0.62500 0.62500 1.00000
  Ag11 Ag 0.62500 0.62500 0.12500 1.00000
  Ag12 Ag 0.62500 0.12500 0.62500 1.00000
  N1 N 0.12500 0.12500 0.12500 1.00000
  N2 N 0.62500 0.12500 0.12500 1.00000
  N3 N 0.12500 0.12500 0.62500 1.00000
  N4 N 0.12500 0.62500 0.12500 1.00000
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