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Pr2In3Ag4

Alexandria ALEX

Alex-ID: agm003335151 · Space group: Cmce (#64)

Basic Information

Formula
Pr2In3Ag4
Alex-ID
agm003335151
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
430.63
ų
Cell a
6.2344
Å
Cell b
8.2015
Å
Cell c
8.9804
Å
α angle
90.00
°
β angle
110.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2In3Ag4
Pr
4.00 · 22.2%
In
6.00 · 33.3%
Ag
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.2474
eV/atom
Corrected total energy
-63.0169
eV
Raw total energy
-63.0169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
14.0818
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

PrInAg2 PrIn3 Ag

Computed at

2022-02-01 21:34:21.173911

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: agm003335151).

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 agm003335151
data_agm003335151
_cell_length_a     6.23437
_cell_length_b     8.20150
_cell_length_c     8.98044
_cell_angle_alpha  90.00000
_cell_angle_beta   110.31054
_cell_angle_gamma  90.00000
_cell_volume       430.63137
_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 0.10347 0.59842 0.20694 1.00000
  Pr2 Pr 0.89653 0.40158 0.79306 1.00000
  Pr3 Pr 0.39653 0.09842 0.79306 1.00000
  Pr4 Pr 0.60347 0.90158 0.20694 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.51342 0.75000 0.52684 1.00000
  In4 In 0.98658 0.25000 0.47316 1.00000
  In5 In 0.48658 0.25000 0.47316 1.00000
  In6 In 0.01342 0.75000 0.52684 1.00000
  Ag1 Ag 0.68371 0.75000 0.86741 1.00000
  Ag2 Ag 0.81629 0.25000 0.13259 1.00000
  Ag3 Ag 0.31629 0.25000 0.13259 1.00000
  Ag4 Ag 0.18371 0.75000 0.86741 1.00000
  Ag5 Ag 0.17073 0.98522 0.34146 1.00000
  Ag6 Ag 0.82927 0.01478 0.65854 1.00000
  Ag7 Ag 0.32927 0.48522 0.65854 1.00000
  Ag8 Ag 0.67073 0.51478 0.34146 1.00000
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