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Y2In2Ni2C

Alexandria ALEX

Alex-ID: agm024994027 · Space group: C2/m (#12)

Basic Information

Formula
Y2In2Ni2C
Alex-ID
agm024994027
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.06
ų
Cell a
5.7575
Å
Cell b
5.7575
Å
Cell c
7.3201
Å
α angle
60.46
°
β angle
119.54
°
γ angle
139.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2In2Ni2C
Y
2.00 · 28.6%
In
2.00 · 28.6%
Ni
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.3566
eV/atom
Corrected total energy
-41.7531
eV
Raw total energy
-41.7531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
2.7780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

YIn2Ni YInNi2 Y3(In2Ni)2 YNiC2

Computed at

2025-04-30 05:21:30

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: agm024994027).

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 agm024994027
data_agm024994027
_cell_length_a     5.75748
_cell_length_b     5.75748
_cell_length_c     7.32012
_cell_angle_alpha  60.46424
_cell_angle_beta   119.53576
_cell_angle_gamma  139.11917
_cell_volume       135.05857
_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
  Y1 Y 0.43583 0.56417 0.16299 1.00000
  Y2 Y 0.56417 0.43583 0.83701 1.00000
  In1 In 0.83711 0.16289 0.42784 1.00000
  In2 In 0.16289 0.83711 0.57216 1.00000
  Ni1 Ni 0.81839 0.18161 0.78193 1.00000
  Ni2 Ni 0.18161 0.81839 0.21807 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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