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TmCdSi

Alexandria ALEX

Alex-ID: agm005679762 · Space group: Cmcm (#63)

Basic Information

Formula
TmCdSi
Alex-ID
agm005679762
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
129.05
ų
Cell a
3.7683
Å
Cell b
4.1591
Å
Cell c
8.4926
Å
α angle
104.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCdSi
Tm
2.00 · 33.3%
Cd
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.4581
eV/atom
Corrected total energy
-24.3848
eV
Raw total energy
-24.3848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
3.6279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Cd TmSi

Computed at

2023-06-18 10:49:09.988128

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: agm005679762).

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 agm005679762
data_agm005679762
_cell_length_a     3.76835
_cell_length_b     4.15912
_cell_length_c     8.49262
_cell_angle_alpha  104.17394
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.05269
_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 0.25000 0.91160 0.82320 1.00000
  Tm2 Tm 0.75000 0.08840 0.17680 1.00000
  Cd1 Cd 0.75000 0.28584 0.57169 1.00000
  Cd2 Cd 0.25000 0.71416 0.42831 1.00000
  Si1 Si 0.25000 0.54627 0.09253 1.00000
  Si2 Si 0.75000 0.45373 0.90747 1.00000
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