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DyMg2Cd5

Alexandria ALEX

Alex-ID: agm005962852 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
DyMg2Cd5
Alex-ID
agm005962852
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.48
ų
Cell a
4.5395
Å
Cell b
4.5395
Å
Cell c
9.4646
Å
α angle
103.88
°
β angle
103.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMg2Cd5
Dy
1.00 · 12.5%
Mg
2.00 · 25.0%
Cd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.1712
eV/atom
Corrected total energy
-13.7804
eV
Raw total energy
-13.7804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

Dy11Cd45 MgCd DyMgCd2

Computed at

2023-08-28 11:03:00

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: agm005962852).

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 agm005962852
data_agm005962852
_cell_length_a     4.53953
_cell_length_b     4.53953
_cell_length_c     9.46462
_cell_angle_alpha  103.87568
_cell_angle_beta   103.87567
_cell_angle_gamma  89.99999
_cell_volume       183.48122
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.24579 0.24579 0.49158 1.00000
  Mg2 Mg 0.75421 0.75421 0.50842 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.63074 0.13074 0.26149 1.00000
  Cd3 Cd 0.13074 0.63074 0.26149 1.00000
  Cd4 Cd 0.36926 0.86926 0.73851 1.00000
  Cd5 Cd 0.86926 0.36926 0.73851 1.00000
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