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PrTh2Sb3

Alexandria ALEX

Alex-ID: agm034131651 · Space group: I4/mmm (#139)

Basic Information

Formula
PrTh2Sb3
Alex-ID
agm034131651
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.93
ų
Cell a
10.1112
Å
Cell b
10.1112
Å
Cell c
10.1112
Å
α angle
154.17
°
β angle
154.17
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh2Sb3
Pr
1.00 · 16.7%
Th
2.00 · 33.3%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.0121
eV/atom
Corrected total energy
-38.0682
eV
Raw total energy
-38.0682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_648_spg12

Decomposition

PrThSb2 PrTh3Sb4

Computed at

2025-01-03 09:40:51

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: agm034131651).

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 agm034131651
data_agm034131651
_cell_length_a     10.11124
_cell_length_b     10.11124
_cell_length_c     10.11124
_cell_angle_alpha  154.17307
_cell_angle_beta   154.17307
_cell_angle_gamma  36.84810
_cell_volume       195.92755
_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 0.00000 1.00000
  Th1 Th 0.66490 0.66490 0.00000 1.00000
  Th2 Th 0.33510 0.33510 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.83235 0.83235 0.00000 1.00000
  Sb3 Sb 0.16765 0.16765 0.00000 1.00000
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