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PrSmTe2Se

Alexandria ALEX

Alex-ID: agm024601072 · Space group: Cmcm (#63)

Basic Information

Formula
PrSmTe2Se
Alex-ID
agm024601072
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
323.23
ų
Cell a
7.4807
Å
Cell b
7.4807
Å
Cell c
10.3301
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmTe2Se
Pr
2.00 · 20.0%
Sm
2.00 · 20.0%
Te
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.6079
eV/atom
Corrected total energy
-54.6416
eV
Raw total energy
-54.6416
eV

Electronic Structure

Indirect band gap
0.0783
eV
Direct band gap
0.5997
eV
DOS at Fermi level
0.1695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

PrSmTe3 PrSmSe3

Computed at

2024-12-23 15:09:33

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: agm024601072).

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 agm024601072
data_agm024601072
_cell_length_a     7.48066
_cell_length_b     7.48066
_cell_length_c     10.33014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.00291
_cell_volume       323.23297
_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 0.23239 0.76761 0.25000 1.00000
  Pr2 Pr 0.76761 0.23239 0.75000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.85068 0.14932 0.06479 1.00000
  Te2 Te 0.14932 0.85068 0.93521 1.00000
  Te3 Te 0.14932 0.85068 0.56479 1.00000
  Te4 Te 0.85068 0.14932 0.43521 1.00000
  Se1 Se 0.59033 0.40967 0.25000 1.00000
  Se2 Se 0.40967 0.59033 0.75000 1.00000
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