Navigation

HEAS Data Platform · Materials Science Database

Pr2In4AgAu3

Alexandria ALEX

Alex-ID: agm004530253 · Space group: P-4m2 (#115)

Basic Information

Formula
Pr2In4AgAu3
Alex-ID
agm004530253
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
242.67
ų
Cell a
4.5304
Å
Cell b
4.5304
Å
Cell c
11.8233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2In4AgAu3
Pr
2.00 · 20.0%
In
4.00 · 40.0%
Ag
1.00 · 10.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.4563
eV/atom
Corrected total energy
-37.8927
eV
Raw total energy
-37.8927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
6.2617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

PrInAu InAg7 Pr2In5Au3 PrInAu2

Computed at

2022-06-21 00:52:40.390304

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: agm004530253).

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 agm004530253
data_agm004530253
_cell_length_a     4.53039
_cell_length_b     4.53039
_cell_length_c     11.82330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.66635
_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 0.00000 0.25005 1.00000
  Pr2 Pr 0.00000 0.50000 0.74995 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.63383 1.00000
  In4 In 0.00000 0.50000 0.36617 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.85896 1.00000
  Au3 Au 0.00000 0.50000 0.14104 1.00000
Get direct link