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Tb3ZnCd2

Alexandria ALEX

Alex-ID: agm034288242 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3ZnCd2
Alex-ID
agm034288242
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
304.13
ų
Cell a
8.2963
Å
Cell b
8.2963
Å
Cell c
7.3463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ZnCd2
Tb
6.00 · 50.0%
Zn
2.00 · 16.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.3140
eV/atom
Corrected total energy
-37.8131
eV
Raw total energy
-37.8131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.2536
Total magnetisation
-0.0104
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Tb2ZnCd TbCd

Computed at

2025-01-22 04:55:34

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: agm034288242).

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 agm034288242
data_agm034288242
_cell_length_a     8.29632
_cell_length_b     8.29632
_cell_length_c     7.34634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.02385
_cell_volume       304.13435
_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 0.32919 0.67081 0.26422 1.00000
  Tb2 Tb 0.00000 0.00000 0.74113 1.00000
  Tb3 Tb 0.67081 0.32919 0.73578 1.00000
  Tb4 Tb 0.32919 0.67081 0.73578 1.00000
  Tb5 Tb 0.67081 0.32919 0.26422 1.00000
  Tb6 Tb 0.00000 0.00000 0.25887 1.00000
  Zn1 Zn 0.83581 0.16419 0.50000 1.00000
  Zn2 Zn 0.16419 0.83581 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Cd3 Cd 0.83437 0.16563 0.00000 1.00000
  Cd4 Cd 0.16563 0.83437 0.00000 1.00000
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