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HEAS Data Platform · Materials Science Database

Sm8Te2Pd3

Alexandria ALEX

Alex-ID: agm003355431 · Space group: C2/m (#12)

Basic Information

Formula
Sm8Te2Pd3
Alex-ID
agm003355431
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.70
ų
Cell a
7.1041
Å
Cell b
8.2250
Å
Cell c
8.9267
Å
α angle
117.43
°
β angle
104.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Te2Pd3
Sm
8.00 · 61.5%
Te
2.00 · 15.4%
Pd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2097
eV/atom
Formation energy
-0.6135
eV/atom
Corrected total energy
-67.6260
eV
Raw total energy
-67.6260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
11.5778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_213_spg12

Decomposition

Sm3Pd Sm3Te2 SmPd

Computed at

2022-02-03 09:09:40.062737

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: agm003355431).

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 agm003355431
data_agm003355431
_cell_length_a     7.10411
_cell_length_b     8.22499
_cell_length_c     8.92669
_cell_angle_alpha  117.43207
_cell_angle_beta   104.67264
_cell_angle_gamma  90.00000
_cell_volume       443.69551
_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 0.87541 0.59583 0.19166 1.00000
  Sm2 Sm 0.12459 0.40417 0.80834 1.00000
  Sm3 Sm 0.90425 0.10127 0.20253 1.00000
  Sm4 Sm 0.09575 0.89873 0.79747 1.00000
  Sm5 Sm 0.59707 0.64108 0.78883 1.00000
  Sm6 Sm 0.59707 0.14776 0.78883 1.00000
  Sm7 Sm 0.40293 0.85224 0.21117 1.00000
  Sm8 Sm 0.40293 0.35892 0.21117 1.00000
  Te1 Te 0.34054 0.24947 0.49895 1.00000
  Te2 Te 0.65946 0.75053 0.50105 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.25589 0.00000 1.00000
  Pd3 Pd 1.00000 0.74411 1.00000 1.00000
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