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PrSm(ThSb2)2

Alexandria ALEX

Alex-ID: agm017008583 · Space group: I4/mmm (#139)

Basic Information

Formula
PrSm(ThSb2)2
Alex-ID
agm017008583
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
259.52
ų
Cell a
7.8081
Å
Cell b
7.8081
Å
Cell c
7.8081
Å
α angle
131.76
°
β angle
131.76
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm(ThSb2)2
Pr
1.00 · 12.5%
Sm
1.00 · 12.5%
Th
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.0570
eV/atom
Corrected total energy
-49.2977
eV
Raw total energy
-49.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.1871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_535_spg42

Decomposition

SmThSb2 PrThSb2

Computed at

2025-01-03 09:44:15

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: agm017008583).

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 agm017008583
data_agm017008583
_cell_length_a     7.80813
_cell_length_b     7.80813
_cell_length_c     7.80813
_cell_angle_alpha  131.75801
_cell_angle_beta   131.75801
_cell_angle_gamma  70.61150
_cell_volume       259.51878
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.75000 0.50000 1.00000
  Th2 Th 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.75213 0.75213 0.00000 1.00000
  Sb4 Sb 0.24787 0.24787 0.00000 1.00000
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