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Sm4CdTe

Alexandria ALEX

Alex-ID: agm003734751 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm4CdTe
Alex-ID
agm003734751
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
410.31
ų
Cell a
6.0593
Å
Cell b
8.1153
Å
Cell c
8.6826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CdTe
Sm
8.00 · 66.7%
Cd
2.00 · 16.7%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2912
eV/atom
Formation energy
-0.2819
eV/atom
Corrected total energy
-49.3016
eV
Raw total energy
-49.3016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
13.4239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1148_spg63

Decomposition

Sm3Te2 Sm2Cd Sm

Computed at

2022-04-18 08:51:57.952168

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: agm003734751).

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 agm003734751
data_agm003734751
_cell_length_a     6.05931
_cell_length_b     8.11530
_cell_length_c     8.68265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.05152
_cell_volume       410.30733
_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 0.60973 0.48088 0.75000 1.00000
  Sm2 Sm 0.39027 0.51912 0.25000 1.00000
  Sm3 Sm 0.42771 0.00589 0.75000 1.00000
  Sm4 Sm 0.57229 0.99411 0.25000 1.00000
  Sm5 Sm 0.99342 0.74810 0.05273 1.00000
  Sm6 Sm 0.00658 0.25190 0.55273 1.00000
  Sm7 Sm 0.99342 0.74810 0.44727 1.00000
  Sm8 Sm 0.00658 0.25190 0.94727 1.00000
  Cd1 Cd 0.17200 0.59505 0.75000 1.00000
  Cd2 Cd 0.82800 0.40495 0.25000 1.00000
  Te1 Te 0.88394 0.91362 0.75000 1.00000
  Te2 Te 0.11606 0.08638 0.25000 1.00000
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