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CaY2In3

Alexandria ALEX

Alex-ID: agm015771677 · Space group: Cmmm (#65)

Basic Information

Formula
CaY2In3
Alex-ID
agm015771677
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.99
ų
Cell a
8.1772
Å
Cell b
8.1772
Å
Cell c
8.1312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2In3
Ca
2.00 · 16.7%
Y
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.4661
eV/atom
Corrected total energy
-52.0675
eV
Raw total energy
-52.0675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0734
eV
DOS at Fermi level
6.4775
Total magnetisation
-0.0039
μB

Additional Information

Prototype ID

AB2C3_197_spg2

Decomposition

Ca2YIn3 YIn

Computed at

2025-01-20 13:44:50

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: agm015771677).

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 agm015771677
data_agm015771677
_cell_length_a     8.17725
_cell_length_b     8.17725
_cell_length_c     8.13123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16104
_cell_volume       325.99380
_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
  Ca1 Ca 0.83199 0.16801 0.50000 1.00000
  Ca2 Ca 0.16801 0.83199 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.83118 0.16882 0.00000 1.00000
  Y4 Y 0.16882 0.83118 0.00000 1.00000
  In1 In 0.33527 0.66473 0.24664 1.00000
  In2 In 0.00000 0.00000 0.75238 1.00000
  In3 In 0.66473 0.33527 0.75336 1.00000
  In4 In 0.33527 0.66473 0.75336 1.00000
  In5 In 0.66473 0.33527 0.24664 1.00000
  In6 In 0.00000 0.00000 0.24762 1.00000
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