Navigation

HEAS Data Platform · Materials Science Database

Y3Mg3Cd2

Alexandria ALEX

Alex-ID: agm010055859 · Space group: R3m (#160)

Basic Information

Formula
Y3Mg3Cd2
Alex-ID
agm010055859
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
204.52
ų
Cell a
9.1589
Å
Cell b
9.1589
Å
Cell c
9.1589
Å
α angle
33.15
°
β angle
33.15
°
γ angle
33.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Mg3Cd2
Y
3.00 · 37.5%
Mg
3.00 · 37.5%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-27.6661
eV
Raw total energy
-27.6661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_21_spg160

Decomposition

YMgCd YMg

Computed at

2024-05-10 03:04:06.034376

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: agm010055859).

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 agm010055859
data_agm010055859
_cell_length_a     9.15894
_cell_length_b     9.15894
_cell_length_c     9.15894
_cell_angle_alpha  33.15131
_cell_angle_beta   33.15131
_cell_angle_gamma  33.15131
_cell_volume       204.51706
_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 0.12586 0.12586 0.12586 1.00000
  Y2 Y 0.87763 0.87763 0.87763 1.00000
  Y3 Y 0.37213 0.37213 0.37213 1.00000
  Mg1 Mg 0.25071 0.25071 0.25071 1.00000
  Mg2 Mg 0.74906 0.74906 0.74906 1.00000
  Mg3 Mg 0.62426 0.62426 0.62426 1.00000
  Cd1 Cd 0.00030 0.00030 0.00030 1.00000
  Cd2 Cd 0.50004 0.50004 0.50004 1.00000
Get direct link