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Tb4Cd

Alexandria ALEX

Alex-ID: agm005544271 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Cd
Alex-ID
agm005544271
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.24
ų
Cell a
3.5781
Å
Cell b
3.5781
Å
Cell c
11.9281
Å
α angle
98.63
°
β angle
98.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Cd
Tb
4.00 · 80.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.1096
eV/atom
Corrected total energy
-20.0009
eV
Raw total energy
-20.0009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
7.2195
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4_3_spg139

Decomposition

Tb2Cd Tb

Computed at

2023-05-28 22:36:21.908697

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: agm005544271).

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 agm005544271
data_agm005544271
_cell_length_a     3.57807
_cell_length_b     3.57807
_cell_length_c     11.92811
_cell_angle_alpha  98.62605
_cell_angle_beta   98.62605
_cell_angle_gamma  90.00001
_cell_volume       149.23592
_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 0.58951 0.58951 0.17902 1.00000
  Tb2 Tb 0.19634 0.19634 0.39267 1.00000
  Tb3 Tb 0.80366 0.80366 0.60733 1.00000
  Tb4 Tb 0.41049 0.41049 0.82098 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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