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HEAS Data Platform · Materials Science Database

SmTe3PbAu

Alexandria ALEX

Alex-ID: agm005036033 · Space group: P2_1/m (#11)

Basic Information

Formula
SmTe3PbAu
Alex-ID
agm005036033
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
383.59
ų
Cell a
4.3612
Å
Cell b
8.7750
Å
Cell c
10.3440
Å
α angle
104.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTe3PbAu
Sm
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.7151
eV/atom
Corrected total energy
-50.8499
eV
Raw total energy
-50.8499
eV

Electronic Structure

Indirect band gap
0.8473
eV
Direct band gap
0.8518
eV
DOS at Fermi level
-0.0553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_379_spg11

Decomposition

TeAu Sm5Te9 Au TePb

Computed at

2022-07-07 15:12:53.135210

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: agm005036033).

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 agm005036033
data_agm005036033
_cell_length_a     4.36121
_cell_length_b     8.77495
_cell_length_c     10.34404
_cell_angle_alpha  104.30347
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.58906
_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 0.25000 0.68574 0.17743 1.00000
  Sm2 Sm 0.75000 0.31426 0.82257 1.00000
  Te1 Te 0.75000 0.92798 0.14010 1.00000
  Te2 Te 0.25000 0.07202 0.85990 1.00000
  Te3 Te 0.25000 0.73425 0.48373 1.00000
  Te4 Te 0.75000 0.26575 0.51627 1.00000
  Te5 Te 0.75000 0.41944 0.14398 1.00000
  Te6 Te 0.25000 0.58056 0.85602 1.00000
  Pb1 Pb 0.25000 0.21050 0.26998 1.00000
  Pb2 Pb 0.75000 0.78950 0.73002 1.00000
  Au1 Au 0.25000 0.08675 0.59450 1.00000
  Au2 Au 0.75000 0.91325 0.40550 1.00000
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