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PrY2(ThSb2)3

Alexandria ALEX

Alex-ID: agm044449649 · Space group: C2/m (#12)

Basic Information

Formula
PrY2(ThSb2)3
Alex-ID
agm044449649
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.72
ų
Cell a
7.7701
Å
Cell b
7.7701
Å
Cell c
7.7225
Å
α angle
80.33
°
β angle
99.67
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2(ThSb2)3
Pr
1.00 · 8.3%
Y
2.00 · 16.7%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.0441
eV/atom
Corrected total energy
-77.2409
eV
Raw total energy
-77.2409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PrThSb2 PrTh3Sb4 Y3ThSb4

Computed at

2025-01-25 09:06:07

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: agm044449649).

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 agm044449649
data_agm044449649
_cell_length_a     7.77010
_cell_length_b     7.77010
_cell_length_c     7.72253
_cell_angle_alpha  80.33159
_cell_angle_beta   99.66841
_cell_angle_gamma  60.08835
_cell_volume       380.72180
_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 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33218 0.33218 0.50000 1.00000
  Y2 Y 0.66782 0.66782 0.50000 1.00000
  Th1 Th 0.16392 0.16392 0.00000 1.00000
  Th2 Th 0.83608 0.83608 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.42176 0.91743 0.74680 1.00000
  Sb2 Sb 0.25894 0.74106 0.25688 1.00000
  Sb3 Sb 0.57824 0.08257 0.25320 1.00000
  Sb4 Sb 0.08257 0.57824 0.74680 1.00000
  Sb5 Sb 0.74106 0.25894 0.74312 1.00000
  Sb6 Sb 0.91743 0.42176 0.25320 1.00000
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