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Sm4TePd2

Alexandria ALEX

Alex-ID: agm003459129 · Space group: Fd-3m (#227)

Basic Information

Formula
Sm4TePd2
Alex-ID
agm003459129
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
481.40
ų
Cell a
8.8088
Å
Cell b
8.8091
Å
Cell c
8.7797
Å
α angle
119.99
°
β angle
119.91
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TePd2
Sm
8.00 · 57.1%
Te
2.00 · 14.3%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
-0.6728
eV/atom
Corrected total energy
-74.2627
eV
Raw total energy
-74.2627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.4005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Sm3Pd Sm3Te2 SmPd

Computed at

2022-02-18 18:08:13.085892

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: agm003459129).

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 agm003459129
data_agm003459129
_cell_length_a     8.80880
_cell_length_b     8.80908
_cell_length_c     8.77975
_cell_angle_alpha  119.98565
_cell_angle_beta   119.91041
_cell_angle_gamma  90.26060
_cell_volume       481.39566
_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 0.85730 0.14329 0.28516 1.00000
  Sm2 Sm 0.39271 0.60671 0.21485 1.00000
  Sm3 Sm 0.85822 0.57213 0.71517 1.00000
  Sm4 Sm 0.85658 0.14268 0.71467 1.00000
  Sm5 Sm 0.42801 0.14182 0.28499 1.00000
  Sm6 Sm 0.39176 0.17787 0.78481 1.00000
  Sm7 Sm 0.39342 0.60733 0.78535 1.00000
  Sm8 Sm 0.82199 0.60816 0.21499 1.00000
  Te1 Te 0.24965 0.74979 0.50002 1.00000
  Te2 Te 0.00034 0.00020 0.99998 1.00000
  Pd1 Pd 0.62499 0.37500 0.74999 1.00000
  Pd2 Pd 0.62501 0.87500 0.25001 1.00000
  Pd3 Pd 0.62500 0.37499 0.24999 1.00000
  Pd4 Pd 0.12500 0.37501 0.75001 1.00000
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