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Tb(Cd4In3)2

Alexandria ALEX

Alex-ID: agm072490787 · Space group: P-1 (#2)

Basic Information

Formula
Tb(Cd4In3)2
Alex-ID
agm072490787
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
370.53
ų
Cell a
6.2498
Å
Cell b
7.7245
Å
Cell c
8.4072
Å
α angle
68.88
°
β angle
81.15
°
γ angle
79.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Cd4In3)2
Tb
1.00 · 6.7%
Cd
8.00 · 53.3%
In
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.0363
eV/atom
Corrected total energy
-29.1829
eV
Raw total energy
-29.1829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_636_spg2

Decomposition

Cd4In3 TbIn3 Cd

Computed at

2024-10-05 18:36:44.698632

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: agm072490787).

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 agm072490787
data_agm072490787
_cell_length_a     6.24983
_cell_length_b     7.72448
_cell_length_c     8.40716
_cell_angle_alpha  68.87709
_cell_angle_beta   81.14940
_cell_angle_gamma  79.49327
_cell_volume       370.52826
_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 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.68460 0.70762 0.22880 1.00000
  Cd2 Cd 0.31540 0.29238 0.77120 1.00000
  Cd3 Cd 0.80724 0.50626 0.63762 1.00000
  Cd4 Cd 0.33303 0.69471 0.59182 1.00000
  Cd5 Cd 0.94397 0.89468 0.38871 1.00000
  Cd6 Cd 0.19276 0.49374 0.36238 1.00000
  Cd7 Cd 0.66697 0.30529 0.40818 1.00000
  Cd8 Cd 0.05603 0.10532 0.61129 1.00000
  In1 In 0.97030 0.69811 0.88178 1.00000
  In2 In 0.56498 0.93686 0.70171 1.00000
  In3 In 0.76317 0.11491 0.94700 1.00000
  In4 In 0.02970 0.30189 0.11822 1.00000
  In5 In 0.43502 0.06314 0.29829 1.00000
  In6 In 0.23683 0.88509 0.05300 1.00000
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