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Ce2YNbN5

Alexandria ALEX

Alex-ID: agm005152864 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2YNbN5
Alex-ID
agm005152864
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
277.36
ų
Cell a
3.5404
Å
Cell b
7.1147
Å
Cell c
11.3687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YNbN5
Ce
4.00 · 22.2%
Y
2.00 · 11.1%
Nb
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-1.5237
eV/atom
Corrected total energy
-163.7522
eV
Raw total energy
-163.7522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
14.7542
Total magnetisation
2.0607
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Ce3N4 CeNbN2 CeNbN3 YN

Computed at

2023-01-17 04:56:23.730976

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: agm005152864).

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 agm005152864
data_agm005152864
_cell_length_a     3.54039
_cell_length_b     7.11468
_cell_length_c     11.36865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.40703
_cell_volume       277.35686
_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 0.86249 0.72497 0.73895 1.00000
  Ce2 Ce 0.12997 0.25994 0.71850 1.00000
  Ce3 Ce 0.13751 0.27503 0.23895 1.00000
  Ce4 Ce 0.87003 0.74006 0.21850 1.00000
  Y1 Y 0.75894 0.51788 0.48624 1.00000
  Y2 Y 0.24106 0.48212 0.98624 1.00000
  Nb1 Nb 0.50761 0.01521 0.98073 1.00000
  Nb2 Nb 0.49239 0.98479 0.48073 1.00000
  N1 N 0.39199 0.78398 0.07547 1.00000
  N2 N 0.71923 0.43846 0.84388 1.00000
  N3 N 0.46732 0.93463 0.81660 1.00000
  N4 N 0.27847 0.55693 0.63877 1.00000
  N5 N 0.93168 0.86336 0.52483 1.00000
  N6 N 0.60801 0.21602 0.57547 1.00000
  N7 N 0.28077 0.56154 0.34388 1.00000
  N8 N 0.53268 0.06537 0.31660 1.00000
  N9 N 0.72153 0.44307 0.13877 1.00000
  N10 N 0.06832 0.13664 0.02483 1.00000
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