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TbDy3Cd4

Alexandria ALEX

Alex-ID: agm047461340 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbDy3Cd4
Alex-ID
agm047461340
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
210.64
ų
Cell a
3.7473
Å
Cell b
3.7473
Å
Cell c
15.0005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3Cd4
Tb
1.00 · 12.5%
Dy
3.00 · 37.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.3118
eV/atom
Corrected total energy
-24.6319
eV
Raw total energy
-24.6319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.6461
Total magnetisation
0.3808
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

TbDy3Cd4

Computed at

2024-12-21 18:51:56

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: agm047461340).

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 agm047461340
data_agm047461340
_cell_length_a     3.74728
_cell_length_b     3.74728
_cell_length_c     15.00047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.63867
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.25054 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.74946 1.00000
  Cd1 Cd 0.50000 0.50000 0.87369 1.00000
  Cd2 Cd 0.50000 0.50000 0.12631 1.00000
  Cd3 Cd 0.50000 0.50000 0.37527 1.00000
  Cd4 Cd 0.50000 0.50000 0.62473 1.00000
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