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Tb2DyCd8

Alexandria ALEX

Alex-ID: agm005944444 · Space group: C2/m (#12)

Basic Information

Formula
Tb2DyCd8
Alex-ID
agm005944444
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.46
ų
Cell a
5.3356
Å
Cell b
6.3496
Å
Cell c
8.9202
Å
α angle
110.35
°
β angle
106.82
°
γ angle
91.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyCd8
Tb
2.00 · 18.2%
Dy
1.00 · 9.1%
Cd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.2307
eV/atom
Corrected total energy
-23.7945
eV
Raw total energy
-23.7945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_284_spg12

Decomposition

DyCd2 TbCd3

Computed at

2023-09-25 10:08:03

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: agm005944444).

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 agm005944444
data_agm005944444
_cell_length_a     5.33562
_cell_length_b     6.34962
_cell_length_c     8.92025
_cell_angle_alpha  110.35049
_cell_angle_beta   106.82060
_cell_angle_gamma  91.56152
_cell_volume       268.45666
_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 0.68902 0.68902 0.37804 1.00000
  Tb2 Tb 0.31098 0.31098 0.62196 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.11699 0.35957 0.25785 1.00000
  Cd2 Cd 0.85914 0.10172 0.74215 1.00000
  Cd3 Cd 0.74784 0.51528 1.00000 1.00000
  Cd4 Cd 0.70008 0.20008 0.40015 1.00000
  Cd5 Cd 0.29992 0.79992 0.59985 1.00000
  Cd6 Cd 0.25216 0.48472 0.00000 1.00000
  Cd7 Cd 0.14086 0.89828 0.25785 1.00000
  Cd8 Cd 0.88301 0.64043 0.74215 1.00000
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