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Sm2PaTe4

Alexandria ALEX

Alex-ID: agm003454378 · Space group: Cmcm (#63)

Basic Information

Formula
Sm2PaTe4
Alex-ID
agm003454378
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
470.37
ų
Cell a
4.2707
Å
Cell b
7.6282
Å
Cell c
15.0395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PaTe4
Sm
4.00 · 28.6%
Pa
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
-1.1054
eV/atom
Corrected total energy
-78.5000
eV
Raw total energy
-78.5000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
16.4251
Total magnetisation
3.2496
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Sm2Te3 Pa7Te PaTe2

Computed at

2022-02-20 02:54:03.180905

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: agm003454378).

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 agm003454378
data_agm003454378
_cell_length_a     4.27074
_cell_length_b     7.62825
_cell_length_c     15.03954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.25599
_cell_volume       470.37368
_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 0.13591 0.27183 0.43328 1.00000
  Sm2 Sm 0.86409 0.72817 0.93328 1.00000
  Sm3 Sm 0.13591 0.27183 0.06672 1.00000
  Sm4 Sm 0.86409 0.72817 0.56672 1.00000
  Pa1 Pa 0.62332 0.24665 0.75000 1.00000
  Pa2 Pa 0.37668 0.75335 0.25000 1.00000
  Te1 Te 0.77903 0.55807 0.12755 1.00000
  Te2 Te 0.77903 0.55807 0.37245 1.00000
  Te3 Te 0.22097 0.44193 0.87245 1.00000
  Te4 Te 0.22097 0.44193 0.62755 1.00000
  Te5 Te 0.96586 0.93172 0.75000 1.00000
  Te6 Te 0.03414 0.06828 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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