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Ce2YSbN5

Alexandria ALEX

Alex-ID: agm005152865 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2YSbN5
Alex-ID
agm005152865
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
261.79
ų
Cell a
3.4905
Å
Cell b
7.2426
Å
Cell c
10.6702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YSbN5
Ce
4.00 · 22.2%
Y
2.00 · 11.1%
Sb
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
-1.0529
eV/atom
Corrected total energy
-143.3840
eV
Raw total energy
-143.3840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
14.9182
Total magnetisation
1.9724
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

CeN2 CeSbN YN SbN

Computed at

2023-01-17 02:06:11.168726

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: agm005152865).

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 agm005152865
data_agm005152865
_cell_length_a     3.49050
_cell_length_b     7.24255
_cell_length_c     10.67015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.94391
_cell_volume       261.79453
_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 0.85837 0.71674 0.77897 1.00000
  Ce2 Ce 0.11373 0.22746 0.69432 1.00000
  Ce3 Ce 0.14163 0.28326 0.27897 1.00000
  Ce4 Ce 0.88627 0.77254 0.19432 1.00000
  Y1 Y 0.77918 0.55836 0.49951 1.00000
  Y2 Y 0.22082 0.44164 0.99951 1.00000
  Sb1 Sb 0.52375 0.04751 0.96326 1.00000
  Sb2 Sb 0.47625 0.95249 0.46326 1.00000
  N1 N 0.37989 0.75979 0.01601 1.00000
  N2 N 0.67411 0.34822 0.86399 1.00000
  N3 N 0.48566 0.97131 0.77851 1.00000
  N4 N 0.27972 0.55943 0.66621 1.00000
  N5 N 0.94624 0.89247 0.56319 1.00000
  N6 N 0.62011 0.24021 0.51601 1.00000
  N7 N 0.32589 0.65178 0.36399 1.00000
  N8 N 0.51434 0.02869 0.27851 1.00000
  N9 N 0.72028 0.44057 0.16621 1.00000
  N10 N 0.05376 0.10753 0.06319 1.00000
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