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Sm3TeP2

Alexandria ALEX

Alex-ID: agm005754605 · Space group: Imma (#74)

Basic Information

Formula
Sm3TeP2
Alex-ID
agm005754605
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
366.86
ų
Cell a
8.5051
Å
Cell b
8.0987
Å
Cell c
8.0987
Å
α angle
54.61
°
β angle
58.33
°
γ angle
58.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TeP2
Sm
6.00 · 50.0%
Te
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4813
eV/atom
Formation energy
-1.1179
eV/atom
Corrected total energy
-69.6783
eV
Raw total energy
-69.6783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
4.2210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

Sm3TeP2

Computed at

2023-08-24 07:49:41.175797

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: agm005754605).

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 agm005754605
data_agm005754605
_cell_length_a     8.50509
_cell_length_b     8.09867
_cell_length_c     8.09867
_cell_angle_alpha  54.60788
_cell_angle_beta   58.32558
_cell_angle_gamma  58.32558
_cell_volume       366.85895
_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 1.00000 0.73211 0.26789 1.00000
  Sm2 Sm 0.00000 0.26789 0.73211 1.00000
  Sm3 Sm 0.50000 0.76789 0.23211 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.50000 0.50000 0.00000 1.00000
  Sm6 Sm 0.50000 0.23211 0.76789 1.00000
  Te1 Te 0.17293 0.25000 0.25000 1.00000
  Te2 Te 0.82707 0.75000 0.75000 1.00000
  P1 P 0.27496 0.93816 0.93816 1.00000
  P2 P 0.34872 0.43816 0.43816 1.00000
  P3 P 0.65128 0.56184 0.56184 1.00000
  P4 P 0.72504 0.06184 0.06184 1.00000
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