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Sm6TlCd

Alexandria ALEX

Alex-ID: agm003774516 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm6TlCd
Alex-ID
agm003774516
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
240.59
ų
Cell a
4.9405
Å
Cell b
4.9405
Å
Cell c
9.8566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6TlCd
Sm
6.00 · 75.0%
Tl
1.00 · 12.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.1420
eV/atom
Corrected total energy
-32.7672
eV
Raw total energy
-32.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1945
Total magnetisation
1.5718
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Sm2Cd Sm5Tl3 Sm

Computed at

2022-04-19 23:02:49.754812

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: agm003774516).

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 agm003774516
data_agm003774516
_cell_length_a     4.94052
_cell_length_b     4.94052
_cell_length_c     9.85658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.58655
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.25095 1.00000
  Sm4 Sm 0.50000 0.00000 0.74905 1.00000
  Sm5 Sm 0.00000 0.50000 0.25095 1.00000
  Sm6 Sm 0.00000 0.50000 0.74905 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
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