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Pr8InAg2

Alexandria ALEX

Alex-ID: agm003530202 · Space group: C2/m (#12)

Basic Information

Formula
Pr8InAg2
Alex-ID
agm003530202
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.46
ų
Cell a
5.6221
Å
Cell b
8.6421
Å
Cell c
8.6421
Å
α angle
116.67
°
β angle
99.68
°
γ angle
99.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8InAg2
Pr
8.00 · 72.7%
In
1.00 · 9.1%
Ag
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.0706
eV/atom
Corrected total energy
-47.5200
eV
Raw total energy
-47.5200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8727
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Pr3In Pr PrAg

Computed at

2022-03-13 14:13:24.073150

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: agm003530202).

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 agm003530202
data_agm003530202
_cell_length_a     5.62214
_cell_length_b     8.64206
_cell_length_c     8.64206
_cell_angle_alpha  116.67364
_cell_angle_beta   99.67514
_cell_angle_gamma  99.67514
_cell_volume       355.45559
_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 0.91065 0.91663 0.68921 1.00000
  Pr2 Pr 0.91065 0.68921 0.91663 1.00000
  Pr3 Pr 0.30748 0.60519 0.60519 1.00000
  Pr4 Pr 0.50000 0.76777 0.23223 1.00000
  Pr5 Pr 0.50000 0.23223 0.76777 1.00000
  Pr6 Pr 0.69252 0.39481 0.39481 1.00000
  Pr7 Pr 0.08935 0.31079 0.08337 1.00000
  Pr8 Pr 0.08935 0.08337 0.31079 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.31002 0.68998 1.00000
  Ag2 Ag 0.00000 0.68998 0.31002 1.00000
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