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CaDy2In3

Alexandria ALEX

Alex-ID: agm020184940 · Space group: Imma (#74)

Basic Information

Formula
CaDy2In3
Alex-ID
agm020184940
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
325.41
ų
Cell a
9.2748
Å
Cell b
9.2748
Å
Cell c
9.2748
Å
α angle
146.61
°
β angle
131.59
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy2In3
Ca
2.00 · 16.7%
Dy
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.4430
eV/atom
Corrected total energy
-44.3529
eV
Raw total energy
-44.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
8.7547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ca2DyIn3 DyIn

Computed at

2024-12-16 06:34:22

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: agm020184940).

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 agm020184940
data_agm020184940
_cell_length_a     9.27477
_cell_length_b     9.27477
_cell_length_c     9.27477
_cell_angle_alpha  146.60948
_cell_angle_beta   131.58751
_cell_angle_gamma  60.08583
_cell_volume       325.40690
_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 0.07963 0.82963 0.25000 1.00000
  Ca2 Ca 0.92037 0.17037 0.75000 1.00000
  Dy1 Dy 0.41540 0.16540 0.25000 1.00000
  Dy2 Dy 0.75508 0.50508 0.25000 1.00000
  Dy3 Dy 0.58460 0.83460 0.75000 1.00000
  Dy4 Dy 0.24492 0.49492 0.75000 1.00000
  In1 In 0.17453 0.66524 0.50929 1.00000
  In2 In 0.34404 0.33476 0.00929 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.82547 0.33476 0.49071 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.65596 0.66524 0.99071 1.00000
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