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CeNd2Zr3N6

Alexandria ALEX

Alex-ID: agm050187041 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2Zr3N6
Alex-ID
agm050187041
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.61
ų
Cell a
5.8756
Å
Cell b
5.8756
Å
Cell c
6.0345
Å
α angle
80.67
°
β angle
99.33
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2Zr3N6
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
Zr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.7659
eV/atom
Corrected total energy
-110.0285
eV
Raw total energy
-110.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9175
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

NdZrN2 CeZrN2

Computed at

2025-01-18 15:29:55

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: agm050187041).

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 agm050187041
data_agm050187041
_cell_length_a     5.87562
_cell_length_b     5.87562
_cell_length_c     6.03445
_cell_angle_alpha  80.66630
_cell_angle_beta   99.33370
_cell_angle_gamma  59.97257
_cell_volume       170.60570
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33339 0.33339 0.00000 1.00000
  Nd2 Nd 0.66661 0.66661 0.00000 1.00000
  Zr1 Zr 0.16610 0.16610 0.50000 1.00000
  Zr2 Zr 0.83390 0.83390 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.41950 0.90612 0.28177 1.00000
  N2 N 0.23209 0.76791 0.72071 1.00000
  N3 N 0.58050 0.09388 0.71823 1.00000
  N4 N 0.09388 0.58050 0.28177 1.00000
  N5 N 0.76791 0.23209 0.27929 1.00000
  N6 N 0.90612 0.41950 0.71823 1.00000
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