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Tb2ZnCd3

Alexandria ALEX

Alex-ID: agm020274068 · Space group: Imm2 (#44)

Basic Information

Formula
Tb2ZnCd3
Alex-ID
agm020274068
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
141.98
ų
Cell a
5.9756
Å
Cell b
5.9756
Å
Cell c
6.9153
Å
α angle
54.43
°
β angle
125.57
°
γ angle
131.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZnCd3
Tb
2.00 · 33.3%
Zn
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-15.1721
eV
Raw total energy
-15.1721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.2807
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

TbCd2 TbZnCd

Computed at

2025-04-13 18:17:38

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: agm020274068).

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 agm020274068
data_agm020274068
_cell_length_a     5.97557
_cell_length_b     5.97557
_cell_length_c     6.91535
_cell_angle_alpha  54.43099
_cell_angle_beta   125.56901
_cell_angle_gamma  131.74039
_cell_volume       141.97501
_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 0.49928 0.50072 0.24840 1.00000
  Tb2 Tb 0.50032 0.49968 0.75015 1.00000
  Zn1 Zn 0.16993 0.83007 0.66874 1.00000
  Cd1 Cd 0.84264 0.15736 0.34290 1.00000
  Cd2 Cd 0.82481 0.17519 0.82369 1.00000
  Cd3 Cd 0.16603 0.83397 0.16612 1.00000
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