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Pr2Sb

Alexandria ALEX

Alex-ID: agm002380992 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr2Sb
Alex-ID
agm002380992
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
186.39
ų
Cell a
4.4443
Å
Cell b
5.0015
Å
Cell c
11.7776
Å
α angle
115.13
°
β angle
124.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sb
Pr
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.7204
eV/atom
Corrected total energy
-31.7029
eV
Raw total energy
-31.7029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_25_spg63

Decomposition

Pr5Sb3 Pr

Computed at

2019-05-16 19:06:44

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: agm002380992).

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 agm002380992
data_agm002380992
_cell_length_a     4.44432
_cell_length_b     5.00153
_cell_length_c     11.77758
_cell_angle_alpha  115.12974
_cell_angle_beta   124.00466
_cell_angle_gamma  89.99979
_cell_volume       186.38863
_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 0.85720 0.68450 0.34598 1.00000
  Pr2 Pr 0.83080 0.32977 0.99126 1.00000
  Pr3 Pr 0.29909 0.47180 0.63328 1.00000
  Pr4 Pr 0.32550 0.82653 0.98801 1.00000
  Sb1 Sb 0.88507 0.03057 0.69206 1.00000
  Sb2 Sb 0.27123 0.12573 0.28721 1.00000
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