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Dy3Mg3Cd

Alexandria ALEX

Alex-ID: agm005991067 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3Mg3Cd
Alex-ID
agm005991067
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
392.68
ų
Cell a
7.5247
Å
Cell b
7.5247
Å
Cell c
6.9378
Å
α angle
90.02
°
β angle
90.02
°
γ angle
88.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Mg3Cd
Dy
6.00 · 42.9%
Mg
6.00 · 42.9%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.0083
eV/atom
Corrected total energy
-39.1530
eV
Raw total energy
-39.1530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
11.9745
Total magnetisation
0.9017
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

DyMgCd DyMg

Computed at

2023-08-06 06:33:33.115254

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: agm005991067).

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 agm005991067
data_agm005991067
_cell_length_a     7.52473
_cell_length_b     7.52473
_cell_length_c     6.93781
_cell_angle_alpha  90.01836
_cell_angle_beta   90.01835
_cell_angle_gamma  88.44347
_cell_volume       392.68500
_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 0.99999 0.99999 0.74947 1.00000
  Dy2 Dy 0.49958 0.00042 0.24628 1.00000
  Dy3 Dy 0.00042 0.49958 0.24628 1.00000
  Dy4 Dy 0.50042 0.99958 0.75372 1.00000
  Dy5 Dy 0.99958 0.50042 0.75372 1.00000
  Dy6 Dy 0.00001 0.00001 0.25053 1.00000
  Mg1 Mg 0.28157 0.28157 0.50120 1.00000
  Mg2 Mg 0.29146 0.70854 0.50000 1.00000
  Mg3 Mg 0.70854 0.29146 0.50000 1.00000
  Mg4 Mg 0.32828 0.67172 0.00000 1.00000
  Mg5 Mg 0.67172 0.32828 1.00000 1.00000
  Mg6 Mg 0.71843 0.71843 0.49880 1.00000
  Cd1 Cd 0.26462 0.26462 0.99943 1.00000
  Cd2 Cd 0.73538 0.73538 0.00057 1.00000
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