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Y3MgCd3

Alexandria ALEX

Alex-ID: agm005990705 · Space group: C2/m (#12)

Basic Information

Formula
Y3MgCd3
Alex-ID
agm005990705
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.21
ų
Cell a
7.4235
Å
Cell b
7.4235
Å
Cell c
6.9596
Å
α angle
88.52
°
β angle
88.52
°
γ angle
88.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3MgCd3
Y
6.00 · 42.9%
Mg
2.00 · 14.3%
Cd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-0.1563
eV/atom
Corrected total energy
-49.6975
eV
Raw total energy
-49.6975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
15.5864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

YMgCd YCd

Computed at

2023-08-06 08:44:30.373625

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: agm005990705).

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 agm005990705
data_agm005990705
_cell_length_a     7.42353
_cell_length_b     7.42353
_cell_length_c     6.95959
_cell_angle_alpha  88.52296
_cell_angle_beta   88.52296
_cell_angle_gamma  88.90725
_cell_volume       383.21409
_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
  Y1 Y 0.07128 0.07128 0.74316 1.00000
  Y2 Y 0.44487 0.03838 0.24760 1.00000
  Y3 Y 0.03838 0.44487 0.24760 1.00000
  Y4 Y 0.55513 0.96162 0.75240 1.00000
  Y5 Y 0.96162 0.55513 0.75240 1.00000
  Y6 Y 0.92872 0.92872 0.25684 1.00000
  Mg1 Mg 0.36444 0.36444 0.92921 1.00000
  Mg2 Mg 0.63556 0.63556 0.07079 1.00000
  Cd1 Cd 0.34574 0.34574 0.52630 1.00000
  Cd2 Cd 0.25914 0.74086 0.50000 1.00000
  Cd3 Cd 0.74086 0.25914 0.50000 1.00000
  Cd4 Cd 0.25047 0.74953 1.00000 1.00000
  Cd5 Cd 0.74953 0.25047 0.00000 1.00000
  Cd6 Cd 0.65426 0.65426 0.47370 1.00000
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