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Dy3TmCd

Alexandria ALEX

Alex-ID: agm005772974 · Space group: C2/m (#12)

Basic Information

Formula
Dy3TmCd
Alex-ID
agm005772974
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.96
ų
Cell a
3.6215
Å
Cell b
5.4599
Å
Cell c
14.8782
Å
α angle
89.05
°
β angle
96.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TmCd
Dy
6.00 · 60.0%
Tm
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.1266
eV/atom
Corrected total energy
-39.6787
eV
Raw total energy
-39.6787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
12.1897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

Dy5Tm DyTm5 Dy2Cd

Computed at

2023-07-03 05:22:28.992635

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: agm005772974).

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 agm005772974
data_agm005772974
_cell_length_a     3.62154
_cell_length_b     5.45988
_cell_length_c     14.87816
_cell_angle_alpha  89.04788
_cell_angle_beta   96.99058
_cell_angle_gamma  90.00000
_cell_volume       291.96040
_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 0.05201 0.27054 0.10402 1.00000
  Dy2 Dy 0.94799 0.72946 0.89598 1.00000
  Dy3 Dy 0.33837 0.74186 0.67675 1.00000
  Dy4 Dy 0.66163 0.25814 0.32325 1.00000
  Dy5 Dy 0.12979 0.76162 0.25958 1.00000
  Dy6 Dy 0.87021 0.23838 0.74042 1.00000
  Tm1 Tm 0.73323 0.75158 0.46647 1.00000
  Tm2 Tm 0.26677 0.24842 0.53353 1.00000
  Cd1 Cd 0.53851 0.77316 0.07703 1.00000
  Cd2 Cd 0.46149 0.22684 0.92297 1.00000
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