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Ce2YInN5

Alexandria ALEX

Alex-ID: agm005152882 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2YInN5
Alex-ID
agm005152882
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
281.52
ų
Cell a
3.5490
Å
Cell b
7.1722
Å
Cell c
11.4151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YInN5
Ce
4.00 · 22.2%
Y
2.00 · 11.1%
In
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2698
eV/atom
Formation energy
-1.0224
eV/atom
Corrected total energy
-140.1282
eV
Raw total energy
-140.1282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
14.7766
Total magnetisation
1.2158
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

CeN2 YN In

Computed at

2023-01-17 02:39:25.673086

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: agm005152882).

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 agm005152882
data_agm005152882
_cell_length_a     3.54896
_cell_length_b     7.17220
_cell_length_c     11.41507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.32434
_cell_volume       281.52403
_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 0.87200 0.74400 0.74223 1.00000
  Ce2 Ce 0.13228 0.26457 0.70797 1.00000
  Ce3 Ce 0.12800 0.25600 0.24223 1.00000
  Ce4 Ce 0.86772 0.73543 0.20797 1.00000
  Y1 Y 0.76745 0.53491 0.48645 1.00000
  Y2 Y 0.23255 0.46509 0.98645 1.00000
  In1 In 0.50667 0.01334 0.98047 1.00000
  In2 In 0.49333 0.98666 0.48047 1.00000
  N1 N 0.37464 0.74928 0.08373 1.00000
  N2 N 0.72461 0.44922 0.84138 1.00000
  N3 N 0.47711 0.95423 0.79264 1.00000
  N4 N 0.28478 0.56956 0.64205 1.00000
  N5 N 0.92743 0.85485 0.54705 1.00000
  N6 N 0.62536 0.25072 0.58373 1.00000
  N7 N 0.27539 0.55078 0.34138 1.00000
  N8 N 0.52289 0.04577 0.29264 1.00000
  N9 N 0.71522 0.43044 0.14205 1.00000
  N10 N 0.07257 0.14515 0.04705 1.00000
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