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Tb3(DyCd)2

Alexandria ALEX

Alex-ID: agm003306342 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(DyCd)2
Alex-ID
agm003306342
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.99
ų
Cell a
5.3856
Å
Cell b
5.3874
Å
Cell c
8.5428
Å
α angle
108.36
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(DyCd)2
Tb
3.00 · 42.9%
Dy
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.1528
eV/atom
Corrected total energy
-26.0210
eV
Raw total energy
-26.0210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

TbDyCd Tb5Dy Tb2Cd

Computed at

2022-02-04 12:37:32.680553

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: agm003306342).

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 agm003306342
data_agm003306342
_cell_length_a     5.38557
_cell_length_b     5.38744
_cell_length_c     8.54281
_cell_angle_alpha  108.35509
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98849
_cell_volume       199.98988
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.65680 0.31360 0.47056 1.00000
  Tb3 Tb 0.34320 0.68640 0.52944 1.00000
  Dy1 Dy 0.92616 0.85233 0.27760 1.00000
  Dy2 Dy 0.07384 0.14767 0.72240 1.00000
  Cd1 Cd 0.78849 0.57698 0.86569 1.00000
  Cd2 Cd 0.21151 0.42302 0.13431 1.00000
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