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DyMg3Cd

Alexandria ALEX

Alex-ID: agm005864458 · Space group: P2_1/m (#11)

Basic Information

Formula
DyMg3Cd
Alex-ID
agm005864458
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
242.96
ų
Cell a
3.3730
Å
Cell b
7.9321
Å
Cell c
9.5029
Å
α angle
72.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMg3Cd
Dy
2.00 · 20.0%
Mg
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.1074
eV/atom
Corrected total energy
-21.6965
eV
Raw total energy
-21.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5593_spg11

Decomposition

DyMg7 Dy2(MgCd)3 DyMg3

Computed at

2023-07-04 15:14:58.672409

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: agm005864458).

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 agm005864458
data_agm005864458
_cell_length_a     3.37299
_cell_length_b     7.93207
_cell_length_c     9.50294
_cell_angle_alpha  72.86461
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00006
_cell_volume       242.96361
_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 0.38100 0.47340 0.24356 1.00000
  Dy2 Dy 0.88100 0.20138 0.56249 1.00000
  Mg1 Mg 0.88100 0.64974 0.47728 1.00000
  Mg2 Mg 0.38101 0.02503 0.32879 1.00000
  Mg3 Mg 0.88100 0.65447 0.92158 1.00000
  Mg4 Mg 0.88096 0.24247 0.04916 1.00000
  Mg5 Mg 0.38096 0.43231 0.75689 1.00000
  Mg6 Mg 0.38101 0.02031 0.88448 1.00000
  Cd1 Cd 0.38101 0.83626 0.65448 1.00000
  Cd2 Cd 0.88102 0.83852 0.15159 1.00000
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