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Pr2(SmTe2)3

Alexandria ALEX

Alex-ID: agm005604722 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(SmTe2)3
Alex-ID
agm005604722
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.14
ų
Cell a
7.7309
Å
Cell b
7.7047
Å
Cell c
7.7262
Å
α angle
80.33
°
β angle
70.45
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(SmTe2)3
Pr
2.00 · 18.2%
Sm
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4640
eV/atom
Corrected total energy
-58.6930
eV
Raw total energy
-58.6930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Pr2(SmTe2)3

Computed at

2023-06-13 00:34:15.306500

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: agm005604722).

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 agm005604722
data_agm005604722
_cell_length_a     7.73095
_cell_length_b     7.70470
_cell_length_c     7.72620
_cell_angle_alpha  80.33380
_cell_angle_beta   70.44719
_cell_angle_gamma  59.88724
_cell_volume       375.14130
_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
  Pr1 Pr 0.16439 0.67123 0.50000 1.00000
  Pr2 Pr 0.83561 0.32877 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.33041 0.33917 0.00000 1.00000
  Sm3 Sm 0.66959 0.66083 1.00000 1.00000
  Te1 Te 0.41793 0.67772 0.74853 1.00000
  Te2 Te 0.73820 0.00000 0.75061 1.00000
  Te3 Te 0.09564 0.32228 0.74853 1.00000
  Te4 Te 0.26180 1.00000 0.24939 1.00000
  Te5 Te 0.58207 0.32228 0.25147 1.00000
  Te6 Te 0.90436 0.67772 0.25147 1.00000
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