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Pr7InAg4

Alexandria ALEX

Alex-ID: agm003666844 · Space group: C2/m (#12)

Basic Information

Formula
Pr7InAg4
Alex-ID
agm003666844
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.19
ų
Cell a
5.9022
Å
Cell b
9.0003
Å
Cell c
7.9777
Å
α angle
68.03
°
β angle
68.29
°
γ angle
70.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7InAg4
Pr
7.00 · 58.3%
In
1.00 · 8.3%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-48.6496
eV
Raw total energy
-48.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.0321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Pr3In PrAg

Computed at

2022-04-08 14:42:56.788057

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: agm003666844).

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 agm003666844
data_agm003666844
_cell_length_a     5.90220
_cell_length_b     9.00027
_cell_length_c     7.97775
_cell_angle_alpha  68.02764
_cell_angle_beta   68.28954
_cell_angle_gamma  70.85925
_cell_volume       356.18934
_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 0.81219 0.89312 0.48249 1.00000
  Pr2 Pr 0.18781 0.10688 0.51751 1.00000
  Pr3 Pr 0.07279 0.59716 0.25725 1.00000
  Pr4 Pr 0.92721 0.40284 0.74275 1.00000
  Pr5 Pr 0.27555 0.68810 0.76081 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.72445 0.31190 0.23919 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.52175 0.31720 0.63931 1.00000
  Ag2 Ag 0.47825 0.68280 0.36069 1.00000
  Ag3 Ag 0.68919 0.65725 0.96437 1.00000
  Ag4 Ag 0.31081 0.34275 0.03563 1.00000
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