Navigation

HEAS Data Platform · Materials Science Database

Pr3(SnAu)4

Alexandria ALEX

Alex-ID: agm005706987 · Space group: Immm (#71)

Basic Information

Formula
Pr3(SnAu)4
Alex-ID
agm005706987
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.42
ų
Cell a
4.4728
Å
Cell b
7.6966
Å
Cell c
9.1807
Å
α angle
114.78
°
β angle
104.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(SnAu)4
Pr
3.00 · 27.3%
Sn
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.6121
eV/atom
Corrected total energy
-50.2059
eV
Raw total energy
-50.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Pr3Sn5Au6 Sn2Au PrSnAu

Computed at

2023-06-29 22:52:36.251710

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: agm005706987).

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 agm005706987
data_agm005706987
_cell_length_a     4.47281
_cell_length_b     7.69660
_cell_length_c     9.18075
_cell_angle_alpha  114.78221
_cell_angle_beta   104.09896
_cell_angle_gamma  90.00000
_cell_volume       276.42411
_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 0.12123 0.12123 0.24245 1.00000
  Pr2 Pr 0.87877 0.87877 0.75755 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.33748 0.13769 0.67497 1.00000
  Sn2 Sn 0.66252 0.46272 0.32503 1.00000
  Sn3 Sn 0.66252 0.86231 0.32503 1.00000
  Sn4 Sn 0.33748 0.53728 0.67497 1.00000
  Au1 Au 0.21839 0.71839 0.43677 1.00000
  Au2 Au 0.78161 0.28161 0.56323 1.00000
  Au3 Au 0.50000 0.81298 1.00000 1.00000
  Au4 Au 0.50000 0.18702 0.00000 1.00000
Get direct link