Navigation

HEAS Data Platform · Materials Science Database

Ce2YNi3

Alexandria ALEX

Alex-ID: agm017393741 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ce2YNi3
Alex-ID
agm017393741
Elements
3
Sites
24
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
484.00
ų
Cell a
5.5076
Å
Cell b
12.9542
Å
Cell c
7.1649
Å
α angle
90.00
°
β angle
108.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YNi3
Ce
8.00 · 33.3%
Y
4.00 · 16.7%
Ni
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.3605
eV/atom
Corrected total energy
-151.3808
eV
Raw total energy
-151.3808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
36.7949
Total magnetisation
1.5677
μB

Additional Information

Prototype ID

AB2C3_4717_spg14

Decomposition

YNi CeNi

Computed at

2025-04-15 16:11:57

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: agm017393741).

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 agm017393741
data_agm017393741
_cell_length_a     5.50763
_cell_length_b     12.95424
_cell_length_c     7.16491
_cell_angle_alpha  90.00000
_cell_angle_beta   108.77188
_cell_angle_gamma  90.00000
_cell_volume       484.00445
_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 0.72803 0.76131 0.93077 1.00000
  Ce2 Ce 0.72803 0.73869 0.43077 1.00000
  Ce3 Ce 0.72550 0.41224 0.93399 1.00000
  Ce4 Ce 0.72550 0.08776 0.43399 1.00000
  Ce5 Ce 0.27450 0.91224 0.56601 1.00000
  Ce6 Ce 0.27450 0.58776 0.06601 1.00000
  Ce7 Ce 0.27197 0.26131 0.56923 1.00000
  Ce8 Ce 0.27197 0.23869 0.06923 1.00000
  Y1 Y 0.72993 0.07774 0.92980 1.00000
  Y2 Y 0.72993 0.42226 0.42980 1.00000
  Y3 Y 0.27007 0.57774 0.57020 1.00000
  Y4 Y 0.27007 0.92226 0.07020 1.00000
  Ni1 Ni 0.83650 0.58413 0.73444 1.00000
  Ni2 Ni 0.83650 0.91587 0.23444 1.00000
  Ni3 Ni 0.83461 0.91414 0.68334 1.00000
  Ni4 Ni 0.83461 0.58586 0.18334 1.00000
  Ni5 Ni 0.84131 0.25155 0.71123 1.00000
  Ni6 Ni 0.84131 0.24845 0.21123 1.00000
  Ni7 Ni 0.15869 0.75155 0.78877 1.00000
  Ni8 Ni 0.15869 0.74845 0.28877 1.00000
  Ni9 Ni 0.16539 0.41414 0.81666 1.00000
  Ni10 Ni 0.16539 0.08586 0.31666 1.00000
  Ni11 Ni 0.16350 0.08413 0.76556 1.00000
  Ni12 Ni 0.16350 0.41587 0.26556 1.00000
Get direct link