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Sm3TeC

Alexandria ALEX

Alex-ID: agm070486308 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sm3TeC
Alex-ID
agm070486308
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
501.73
ų
Cell a
3.9512
Å
Cell b
8.7228
Å
Cell c
14.5575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TeC
Sm
12.00 · 60.0%
Te
4.00 · 20.0%
C
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6943
eV/atom
Corrected total energy
-120.0299
eV
Raw total energy
-120.0299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
10.9540
Total magnetisation
3.2342
μB

Additional Information

Prototype ID

ABC3_178_spg62

Decomposition

Sm3TeC

Computed at

2025-02-04 09:55:42

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: agm070486308).

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 agm070486308
data_agm070486308
_cell_length_a     3.95119
_cell_length_b     8.72279
_cell_length_c     14.55747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.72954
_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 0.75000 0.21322 0.79774 1.00000
  Sm2 Sm 0.25000 0.68010 0.49548 1.00000
  Sm3 Sm 0.25000 0.02258 0.60006 1.00000
  Sm4 Sm 0.25000 0.52258 0.89994 1.00000
  Sm5 Sm 0.25000 0.18010 0.00452 1.00000
  Sm6 Sm 0.75000 0.47742 0.10006 1.00000
  Sm7 Sm 0.25000 0.28678 0.29774 1.00000
  Sm8 Sm 0.75000 0.97742 0.39994 1.00000
  Sm9 Sm 0.75000 0.31990 0.50452 1.00000
  Sm10 Sm 0.75000 0.71322 0.70226 1.00000
  Sm11 Sm 0.75000 0.81990 0.99548 1.00000
  Sm12 Sm 0.25000 0.78678 0.20226 1.00000
  Te1 Te 0.25000 0.92347 0.82632 1.00000
  Te2 Te 0.75000 0.07653 0.17368 1.00000
  Te3 Te 0.75000 0.57653 0.32632 1.00000
  Te4 Te 0.25000 0.42347 0.67368 1.00000
  C1 C 0.25000 0.66056 0.05508 1.00000
  C2 C 0.75000 0.33944 0.94492 1.00000
  C3 C 0.75000 0.83944 0.55508 1.00000
  C4 C 0.25000 0.16056 0.44492 1.00000
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