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PrY2(ThSb2)3

Alexandria ALEX

Alex-ID: agm036747628 · Space group: C2/m (#12)

Basic Information

Formula
PrY2(ThSb2)3
Alex-ID
agm036747628
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.76
ų
Cell a
10.0127
Å
Cell b
10.0127
Å
Cell c
8.9387
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.11
°

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
0.0082
eV/atom
Formation energy
-1.0451
eV/atom
Corrected total energy
-77.2529
eV
Raw total energy
-77.2529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

PrThSb2 PrTh3Sb4 Y3ThSb4

Computed at

2025-02-28 22:04:01

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: agm036747628).

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 agm036747628
data_agm036747628
_cell_length_a     10.01275
_cell_length_b     10.01275
_cell_length_c     8.93873
_cell_angle_alpha  77.02408
_cell_angle_beta   102.97592
_cell_angle_gamma  154.11095
_cell_volume       380.76016
_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 0.50000 1.00000
  Y1 Y 0.16678 0.83322 0.33535 1.00000
  Y2 Y 0.83322 0.16678 0.66465 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83461 0.16539 0.17021 1.00000
  Th3 Th 0.16539 0.83461 0.82979 1.00000
  Sb1 Sb 0.33073 0.66927 0.42045 1.00000
  Sb2 Sb 0.33261 0.66739 0.91135 1.00000
  Sb3 Sb 0.66927 0.33073 0.57955 1.00000
  Sb4 Sb 0.99764 0.00236 0.75046 1.00000
  Sb5 Sb 0.00236 0.99764 0.24954 1.00000
  Sb6 Sb 0.66739 0.33261 0.08865 1.00000
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