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Tm4CdIn3

Alexandria ALEX

Alex-ID: agm014451591 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm4CdIn3
Alex-ID
agm014451591
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.03
ų
Cell a
8.3063
Å
Cell b
8.3063
Å
Cell c
8.3063
Å
α angle
143.24
°
β angle
143.24
°
γ angle
52.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CdIn3
Tm
4.00 · 50.0%
Cd
1.00 · 12.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3911
eV/atom
Corrected total energy
-30.2476
eV
Raw total energy
-30.2476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tm3CdIn2 Tm6CdIn5

Computed at

2024-12-10 15:03:14

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: agm014451591).

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 agm014451591
data_agm014451591
_cell_length_a     8.30625
_cell_length_b     8.30625
_cell_length_c     8.30625
_cell_angle_alpha  143.23676
_cell_angle_beta   143.23676
_cell_angle_gamma  52.97015
_cell_volume       204.03004
_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
  Tm1 Tm 0.37576 0.87576 0.50000 1.00000
  Tm2 Tm 0.62424 0.12424 0.50000 1.00000
  Tm3 Tm 0.12424 0.62424 0.50000 1.00000
  Tm4 Tm 0.87576 0.37576 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.24792 0.24792 0.00000 1.00000
  In3 In 0.75208 0.75208 0.00000 1.00000
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