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Dy4MgCd2

Alexandria ALEX

Alex-ID: agm005991671 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy4MgCd2
Alex-ID
agm005991671
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.64
ų
Cell a
6.4300
Å
Cell b
6.4300
Å
Cell c
6.4300
Å
α angle
109.04
°
β angle
109.69
°
γ angle
109.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4MgCd2
Dy
4.00 · 57.1%
Mg
1.00 · 14.3%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-0.0530
eV/atom
Corrected total energy
-22.2280
eV
Raw total energy
-22.2279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2375
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Dy2Cd Dy3MgCd2 Dy4MgCd

Computed at

2023-10-13 19:13:34

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: agm005991671).

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 agm005991671
data_agm005991671
_cell_length_a     6.42997
_cell_length_b     6.42997
_cell_length_c     6.42997
_cell_angle_alpha  109.03881
_cell_angle_beta   109.68785
_cell_angle_gamma  109.68786
_cell_volume       204.63808
_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 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
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