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Tb3Ho2Cd

Alexandria ALEX

Alex-ID: agm005778294 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb3Ho2Cd
Alex-ID
agm005778294
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
179.33
ų
Cell a
3.5608
Å
Cell b
3.5608
Å
Cell c
14.1432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2Cd
Tb
3.00 · 50.0%
Ho
2.00 · 33.3%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-24.4987
eV
Raw total energy
-24.4987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

TbHoCd Tb2Ho

Computed at

2023-08-16 21:36:06.146793

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: agm005778294).

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 agm005778294
data_agm005778294
_cell_length_a     3.56082
_cell_length_b     3.56082
_cell_length_c     14.14323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.32859
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.64826 1.00000
  Tb3 Tb 0.00000 0.00000 0.35174 1.00000
  Ho1 Ho 0.50000 0.50000 0.82394 1.00000
  Ho2 Ho 0.50000 0.50000 0.17606 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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