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Y3(InCu)2

Alexandria ALEX

Alex-ID: agm011739934 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y3(InCu)2
Alex-ID
agm011739934
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.82
ų
Cell a
6.1631
Å
Cell b
6.1631
Å
Cell c
8.0924
Å
α angle
70.38
°
β angle
109.62
°
γ angle
144.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(InCu)2
Y
3.00 · 42.9%
In
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.3468
eV/atom
Corrected total energy
-35.6763
eV
Raw total energy
-35.6763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9624
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Y2InCu2 Y11In9Cu4

Computed at

2025-04-18 00:41:29

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: agm011739934).

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 agm011739934
data_agm011739934
_cell_length_a     6.16308
_cell_length_b     6.16308
_cell_length_c     8.09235
_cell_angle_alpha  70.37874
_cell_angle_beta   109.62126
_cell_angle_gamma  144.30294
_cell_volume       167.82280
_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 0.30680 0.69320 0.82382 1.00000
  Y2 Y 0.69320 0.30680 0.17618 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  In1 In 0.95724 0.04276 0.15712 1.00000
  In2 In 0.04276 0.95724 0.84288 1.00000
  Cu1 Cu 0.81984 0.18016 0.56018 1.00000
  Cu2 Cu 0.18016 0.81984 0.43982 1.00000
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