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Tm3Cd2In3

Alexandria ALEX

Alex-ID: agm005578624 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3Cd2In3
Alex-ID
agm005578624
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
407.10
ų
Cell a
4.7086
Å
Cell b
6.1174
Å
Cell c
15.3127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Cd2In3
Tm
6.00 · 37.5%
Cd
4.00 · 25.0%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.3084
eV/atom
Corrected total energy
-52.0755
eV
Raw total energy
-52.0755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.2444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_161_spg63

Decomposition

TmCdIn TmIn

Computed at

2023-06-05 13:07:10.267387

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: agm005578624).

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 agm005578624
data_agm005578624
_cell_length_a     4.70858
_cell_length_b     6.11744
_cell_length_c     15.31267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.63434
_cell_volume       407.10195
_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 0.92435 0.84870 0.38657 1.00000
  Tm2 Tm 0.07565 0.15130 0.88657 1.00000
  Tm3 Tm 0.92435 0.84870 0.11343 1.00000
  Tm4 Tm 0.07565 0.15130 0.61343 1.00000
  Tm5 Tm 0.66346 0.32691 0.25000 1.00000
  Tm6 Tm 0.33654 0.67309 0.75000 1.00000
  Cd1 Cd 0.78237 0.56473 0.89342 1.00000
  Cd2 Cd 0.21763 0.43527 0.39342 1.00000
  Cd3 Cd 0.78237 0.56473 0.60658 1.00000
  Cd4 Cd 0.21763 0.43527 0.10658 1.00000
  In1 In 0.61043 0.22087 0.45513 1.00000
  In2 In 0.38957 0.77913 0.95513 1.00000
  In3 In 0.61043 0.22087 0.04487 1.00000
  In4 In 0.38957 0.77913 0.54487 1.00000
  In5 In 0.38387 0.76774 0.25000 1.00000
  In6 In 0.61613 0.23226 0.75000 1.00000
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