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Ac3Y2In3

Alexandria ALEX

Alex-ID: agm009514101 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ac3Y2In3
Alex-ID
agm009514101
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
550.03
ų
Cell a
9.6518
Å
Cell b
9.6518
Å
Cell c
6.8178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Y2In3
Ac
6.00 · 37.5%
Y
4.00 · 25.0%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.3501
eV/atom
Corrected total energy
-72.7227
eV
Raw total energy
-72.7226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
20.8800
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Ac2Y3In4 Ac5In3 Ac

Computed at

2024-04-24 17:25:20.194350

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: agm009514101).

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 agm009514101
data_agm009514101
_cell_length_a     9.65175
_cell_length_b     9.65175
_cell_length_c     6.81781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       550.03162
_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
  Ac1 Ac 0.24603 0.00000 0.25000 1.00000
  Ac2 Ac 0.00000 0.24603 0.25000 1.00000
  Ac3 Ac 0.75397 0.75397 0.25000 1.00000
  Ac4 Ac 0.75397 0.00000 0.75000 1.00000
  Ac5 Ac 0.00000 0.75397 0.75000 1.00000
  Ac6 Ac 0.24603 0.24603 0.75000 1.00000
  Y1 Y 0.66667 0.33333 0.00000 1.00000
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Y3 Y 0.33333 0.66667 0.00000 1.00000
  Y4 Y 0.66667 0.33333 0.50000 1.00000
  In1 In 0.59168 0.00000 0.25000 1.00000
  In2 In 0.00000 0.59168 0.25000 1.00000
  In3 In 0.40832 0.40832 0.25000 1.00000
  In4 In 0.40832 0.00000 0.75000 1.00000
  In5 In 0.00000 0.40832 0.75000 1.00000
  In6 In 0.59168 0.59168 0.75000 1.00000
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