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Tb(Tm2Cd5)2

Alexandria ALEX

Alex-ID: agm022504584 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Tm2Cd5)2
Alex-ID
agm022504584
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.31
ų
Cell a
8.4063
Å
Cell b
8.4063
Å
Cell c
6.0168
Å
α angle
77.65
°
β angle
102.35
°
γ angle
118.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Tm2Cd5)2
Tb
1.00 · 6.7%
Tm
4.00 · 26.7%
Cd
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.2892
eV/atom
Corrected total energy
-36.0921
eV
Raw total energy
-36.0921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

TbTmCd4 TmCd2

Computed at

2024-12-30 23:48:18

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: agm022504584).

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 agm022504584
data_agm022504584
_cell_length_a     8.40634
_cell_length_b     8.40634
_cell_length_c     6.01685
_cell_angle_alpha  77.64549
_cell_angle_beta   102.35451
_cell_angle_gamma  118.67788
_cell_volume       361.30883
_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
  Tm1 Tm 0.40041 0.59959 0.60186 1.00000
  Tm2 Tm 0.80020 0.19980 0.20188 1.00000
  Tm3 Tm 0.19980 0.80020 0.79812 1.00000
  Tm4 Tm 0.59959 0.40041 0.39814 1.00000
  Cd1 Cd 0.16783 0.16783 0.50000 1.00000
  Cd2 Cd 0.56575 0.76698 0.10043 1.00000
  Cd3 Cd 0.96638 0.36793 0.70006 1.00000
  Cd4 Cd 0.36793 0.96638 0.29994 1.00000
  Cd5 Cd 0.76698 0.56575 0.89957 1.00000
  Cd6 Cd 0.43425 0.23302 0.89957 1.00000
  Cd7 Cd 0.83217 0.83217 0.50000 1.00000
  Cd8 Cd 0.23302 0.43425 0.10043 1.00000
  Cd9 Cd 0.63207 0.03362 0.70006 1.00000
  Cd10 Cd 0.03362 0.63207 0.29994 1.00000
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