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HEAS Data Platform · Materials Science Database

CaDyNi

Alexandria ALEX

Alex-ID: agm005685665 · Space group: Cmcm (#63)

Basic Information

Formula
CaDyNi
Alex-ID
agm005685665
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
161.92
ų
Cell a
4.0367
Å
Cell b
3.7687
Å
Cell c
10.8128
Å
α angle
100.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDyNi
Ca
2.00 · 33.3%
Dy
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.2776
eV/atom
Corrected total energy
-26.4449
eV
Raw total energy
-26.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
4.9794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

DyNi Ca

Computed at

2023-06-17 02:36:44.159843

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: agm005685665).

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 agm005685665
data_agm005685665
_cell_length_a     4.03672
_cell_length_b     3.76872
_cell_length_c     10.81283
_cell_angle_alpha  100.16521
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.91616
_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 0.75000 0.31474 0.63067 1.00000
  Ca2 Ca 0.25000 0.68526 0.36933 1.00000
  Dy1 Dy 0.25000 0.93240 0.86578 1.00000
  Dy2 Dy 0.75000 0.06760 0.13422 1.00000
  Ni1 Ni 0.25000 0.53710 0.07292 1.00000
  Ni2 Ni 0.75000 0.46290 0.92708 1.00000
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