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Sm5(PaTe6)2

Alexandria ALEX

Alex-ID: agm003370295 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(PaTe6)2
Alex-ID
agm003370295
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
695.71
ų
Cell a
8.2511
Å
Cell b
9.6891
Å
Cell c
10.0503
Å
α angle
105.22
°
β angle
90.00
°
γ angle
115.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(PaTe6)2
Sm
5.00 · 26.3%
Pa
2.00 · 10.5%
Te
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-1.1426
eV/atom
Corrected total energy
-102.0250
eV
Raw total energy
-102.0250
eV

Electronic Structure

Indirect band gap
0.2014
eV
Direct band gap
0.2276
eV
DOS at Fermi level
2.6015
Total magnetisation
1.0525
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

PaTe3 Sm2Te3 PaTe2

Computed at

2022-02-08 11:33:34.599218

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: agm003370295).

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 agm003370295
data_agm003370295
_cell_length_a     8.25112
_cell_length_b     9.68909
_cell_length_c     10.05030
_cell_angle_alpha  105.22431
_cell_angle_beta   90.00000
_cell_angle_gamma  115.20094
_cell_volume       695.71369
_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 0.29313 0.58626 0.63630 1.00000
  Sm2 Sm 0.31604 0.63207 0.17580 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.68396 0.36793 0.82420 1.00000
  Sm5 Sm 0.70687 0.41374 0.36370 1.00000
  Pa1 Pa 0.73140 0.00000 0.00000 1.00000
  Pa2 Pa 0.26860 1.00000 1.00000 1.00000
  Te1 Te 0.99156 0.98311 0.19477 1.00000
  Te2 Te 0.08474 0.64586 0.90410 1.00000
  Te3 Te 0.56112 0.64586 0.90410 1.00000
  Te4 Te 0.10392 0.70555 0.43641 1.00000
  Te5 Te 0.60164 0.70555 0.43641 1.00000
  Te6 Te 0.49619 0.99238 0.76081 1.00000
  Te7 Te 0.50381 0.00762 0.23919 1.00000
  Te8 Te 0.89608 0.29445 0.56359 1.00000
  Te9 Te 0.39836 0.29445 0.56359 1.00000
  Te10 Te 0.91526 0.35414 0.09590 1.00000
  Te11 Te 0.43888 0.35414 0.09590 1.00000
  Te12 Te 0.00844 0.01689 0.80523 1.00000
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