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Ce2Zr(AsN)2

Alexandria ALEX

Alex-ID: agm018484602 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2Zr(AsN)2
Alex-ID
agm018484602
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.95
ų
Cell a
3.8825
Å
Cell b
6.2551
Å
Cell c
6.6279
Å
α angle
64.73
°
β angle
72.98
°
γ angle
71.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zr(AsN)2
Ce
2.00 · 28.6%
Zr
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5231
eV/atom
Corrected total energy
-56.2819
eV
Raw total energy
-56.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
2.1023
Total magnetisation
-0.1415
μB

Additional Information

Prototype ID

AB2C2D2_442_spg12

Decomposition

Ce3(AsN)2 Ce3As4 CeZr4N6 CeAsN

Computed at

2024-12-08 18:58:52

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: agm018484602).

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 agm018484602
data_agm018484602
_cell_length_a     3.88248
_cell_length_b     6.25506
_cell_length_c     6.62791
_cell_angle_alpha  64.73181
_cell_angle_beta   72.97800
_cell_angle_gamma  71.93437
_cell_volume       135.95450
_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 0.80662 0.64282 0.74393 1.00000
  Ce2 Ce 0.19338 0.35718 0.25607 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.43829 0.79451 0.32862 1.00000
  As2 As 0.56171 0.20549 0.67138 1.00000
  N1 N 0.79821 0.31816 0.08544 1.00000
  N2 N 0.20179 0.68184 0.91456 1.00000
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