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Y2TmCd6

Alexandria ALEX

Alex-ID: agm016930003 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2TmCd6
Alex-ID
agm016930003
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.86
ų
Cell a
6.0360
Å
Cell b
6.0360
Å
Cell c
6.0360
Å
α angle
90.69
°
β angle
90.69
°
γ angle
90.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TmCd6
Y
2.00 · 22.2%
Tm
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.3154
eV/atom
Corrected total energy
-25.7776
eV
Raw total energy
-25.7776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4730
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

YTmCd4 YCd2

Computed at

2024-12-04 16:53:21

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: agm016930003).

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 agm016930003
data_agm016930003
_cell_length_a     6.03598
_cell_length_b     6.03598
_cell_length_c     6.03598
_cell_angle_alpha  90.68963
_cell_angle_beta   90.68963
_cell_angle_gamma  90.68963
_cell_volume       219.86099
_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 0.66755 0.66755 0.66755 1.00000
  Y2 Y 0.33245 0.33245 0.33245 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.16638 0.83362 1.00000
  Cd2 Cd 0.16638 0.83362 0.50000 1.00000
  Cd3 Cd 0.50000 0.83362 0.16638 1.00000
  Cd4 Cd 0.16638 0.50000 0.83362 1.00000
  Cd5 Cd 0.83362 0.16638 0.50000 1.00000
  Cd6 Cd 0.83362 0.50000 0.16638 1.00000
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