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Pr(SbAu)2

Alexandria ALEX

Alex-ID: agm003395166 · Space group: Cmcm (#63)

Basic Information

Formula
Pr(SbAu)2
Alex-ID
agm003395166
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
243.84
ų
Cell a
4.4910
Å
Cell b
4.4728
Å
Cell c
12.3447
Å
α angle
90.00
°
β angle
100.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(SbAu)2
Pr
2.00 · 20.0%
Sb
4.00 · 40.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.5553
eV/atom
Corrected total energy
-44.7198
eV
Raw total energy
-44.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_200_spg63

Decomposition

Sb2Au Pr14Au51 Pr3Sb4Au3

Computed at

2022-02-11 20:33:10.594236

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: agm003395166).

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 agm003395166
data_agm003395166
_cell_length_a     4.49096
_cell_length_b     4.47285
_cell_length_c     12.34468
_cell_angle_alpha  90.00000
_cell_angle_beta   100.48037
_cell_angle_gamma  90.00000
_cell_volume       243.83540
_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 0.35367 0.25000 0.70734 1.00000
  Pr2 Pr 0.64633 0.75000 0.29266 1.00000
  Sb1 Sb 0.74964 0.25000 0.49929 1.00000
  Sb2 Sb 0.25036 0.75000 0.50071 1.00000
  Sb3 Sb 0.88671 0.75000 0.77343 1.00000
  Sb4 Sb 0.11329 0.25000 0.22657 1.00000
  Au1 Au 0.03958 0.75000 0.07915 1.00000
  Au2 Au 0.46002 0.75000 0.92004 1.00000
  Au3 Au 0.96042 0.25000 0.92085 1.00000
  Au4 Au 0.53998 0.25000 0.07996 1.00000
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