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CeZr(MoN3)2

Alexandria ALEX

Alex-ID: agm013206380 · Space group: C2/c (#15)

Basic Information

Formula
CeZr(MoN3)2
Alex-ID
agm013206380
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
283.56
ų
Cell a
7.1234
Å
Cell b
7.1234
Å
Cell c
5.9217
Å
α angle
76.86
°
β angle
103.14
°
γ angle
98.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZr(MoN3)2
Ce
2.00 · 10.0%
Zr
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-1.0830
eV/atom
Corrected total energy
-189.3787
eV
Raw total energy
-189.3787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
15.2829
Total magnetisation
1.2590
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

CeZr4N6 Ce3MoN6 CeZrMoN3 MoN2

Computed at

2025-03-12 02:52:23

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: agm013206380).

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 agm013206380
data_agm013206380
_cell_length_a     7.12344
_cell_length_b     7.12344
_cell_length_c     5.92171
_cell_angle_alpha  76.86386
_cell_angle_beta   103.13614
_cell_angle_gamma  98.37424
_cell_volume       283.56487
_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 0.68200 0.68200 0.75000 1.00000
  Ce2 Ce 0.31800 0.31800 0.25000 1.00000
  Zr1 Zr 0.08319 0.08319 0.75000 1.00000
  Zr2 Zr 0.91681 0.91681 0.25000 1.00000
  Mo1 Mo 0.19194 0.61675 0.72407 1.00000
  Mo2 Mo 0.61675 0.19194 0.77593 1.00000
  Mo3 Mo 0.80806 0.38325 0.27593 1.00000
  Mo4 Mo 0.38325 0.80806 0.22407 1.00000
  N1 N 0.99733 0.79313 0.63655 1.00000
  N2 N 0.79313 0.99733 0.86345 1.00000
  N3 N 0.00267 0.20687 0.36345 1.00000
  N4 N 0.20687 0.00267 0.13655 1.00000
  N5 N 0.10157 0.36863 0.83464 1.00000
  N6 N 0.36863 0.10157 0.66536 1.00000
  N7 N 0.89843 0.63137 0.16536 1.00000
  N8 N 0.63137 0.89843 0.33464 1.00000
  N9 N 0.34141 0.61160 0.49357 1.00000
  N10 N 0.61160 0.34141 0.00643 1.00000
  N11 N 0.65859 0.38840 0.50643 1.00000
  N12 N 0.38840 0.65859 0.99357 1.00000
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