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Ca2DyCd2

Alexandria ALEX

Alex-ID: agm031801452 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2DyCd2
Alex-ID
agm031801452
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.52
ų
Cell a
10.7790
Å
Cell b
10.7790
Å
Cell c
10.7790
Å
α angle
159.71
°
β angle
159.71
°
γ angle
28.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2DyCd2
Ca
2.00 · 40.0%
Dy
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.2686
eV/atom
Corrected total energy
-11.7978
eV
Raw total energy
-11.7978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_569_spg2

Decomposition

Ca3DyCd4 Ca5Cd3 Dy

Computed at

2025-04-14 10:03:18

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: agm031801452).

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 agm031801452
data_agm031801452
_cell_length_a     10.77895
_cell_length_b     10.77895
_cell_length_c     10.77895
_cell_angle_alpha  159.71012
_cell_angle_beta   159.71012
_cell_angle_gamma  28.84828
_cell_volume       150.51845
_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 0.82057 0.82057 0.00000 1.00000
  Ca2 Ca 0.17943 0.17943 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.58728 0.58728 0.00000 1.00000
  Cd2 Cd 0.41272 0.41272 0.00000 1.00000
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