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Ce2YZrN5

Alexandria ALEX

Alex-ID: agm005152908 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2YZrN5
Alex-ID
agm005152908
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
282.70
ų
Cell a
3.5892
Å
Cell b
7.1443
Å
Cell c
11.3900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YZrN5
Ce
4.00 · 22.2%
Y
2.00 · 11.1%
Zr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-1.6218
eV/atom
Corrected total energy
-162.4742
eV
Raw total energy
-162.4742
eV

Electronic Structure

Indirect band gap
1.1941
eV
Direct band gap
1.2234
eV
DOS at Fermi level
-0.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

CeZr4N6 Y5ZrN6 Ce3N4 CeN2

Computed at

2023-01-17 02:40:23.707324

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: agm005152908).

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 agm005152908
data_agm005152908
_cell_length_a     3.58916
_cell_length_b     7.14427
_cell_length_c     11.39004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.54802
_cell_volume       282.69804
_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 0.86426 0.72851 0.73675 1.00000
  Ce2 Ce 0.13220 0.26441 0.71063 1.00000
  Ce3 Ce 0.13574 0.27149 0.23675 1.00000
  Ce4 Ce 0.86780 0.73559 0.21063 1.00000
  Y1 Y 0.76025 0.52051 0.48451 1.00000
  Y2 Y 0.23975 0.47949 0.98451 1.00000
  Zr1 Zr 0.50917 0.01833 0.98126 1.00000
  Zr2 Zr 0.49083 0.98167 0.48126 1.00000
  N1 N 0.38596 0.77192 0.08413 1.00000
  N2 N 0.71443 0.42887 0.84178 1.00000
  N3 N 0.45285 0.90570 0.81031 1.00000
  N4 N 0.27662 0.55323 0.63860 1.00000
  N5 N 0.92810 0.85621 0.53599 1.00000
  N6 N 0.61404 0.22808 0.58413 1.00000
  N7 N 0.28557 0.57113 0.34178 1.00000
  N8 N 0.54715 0.09430 0.31031 1.00000
  N9 N 0.72338 0.44677 0.13860 1.00000
  N10 N 0.07190 0.14379 0.03599 1.00000
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