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Ca(Nd2Dy)2

Alexandria ALEX

Alex-ID: agm017669945 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(Nd2Dy)2
Alex-ID
agm017669945
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.27
ų
Cell a
18.3982
Å
Cell b
18.3982
Å
Cell c
18.3982
Å
α angle
168.58
°
β angle
168.58
°
γ angle
16.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Nd2Dy)2
Ca
1.00 · 14.3%
Nd
4.00 · 57.1%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-30.0866
eV
Raw total energy
-30.0866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.4303
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_2929_spg2

Decomposition

Nd3Dy5 Ca Nd

Computed at

2025-06-08 16:25:57

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: agm017669945).

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 agm017669945
data_agm017669945
_cell_length_a     18.39822
_cell_length_b     18.39822
_cell_length_c     18.39822
_cell_angle_alpha  168.57683
_cell_angle_beta   168.57683
_cell_angle_gamma  16.18178
_cell_volume       244.27090
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.21478 0.21478 0.00000 1.00000
  Nd2 Nd 0.78522 0.78522 0.00000 1.00000
  Nd3 Nd 0.07722 0.07722 0.00000 1.00000
  Nd4 Nd 0.92278 0.92278 0.00000 1.00000
  Dy1 Dy 0.35602 0.35602 0.00000 1.00000
  Dy2 Dy 0.64398 0.64398 0.00000 1.00000
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