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Pr7(AgN)2

Alexandria ALEX

Alex-ID: agm003323975 · Space group: C2/m (#12)

Basic Information

Formula
Pr7(AgN)2
Alex-ID
agm003323975
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.89
ų
Cell a
6.9068
Å
Cell b
6.6770
Å
Cell c
6.9068
Å
α angle
94.35
°
β angle
113.50
°
γ angle
85.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7(AgN)2
Pr
7.00 · 63.6%
Ag
2.00 · 18.2%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
-0.4496
eV/atom
Corrected total energy
-60.0411
eV
Raw total energy
-60.0411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Pr6N5 PrAg Pr

Computed at

2022-01-26 14:05:39.699099

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: agm003323975).

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 agm003323975
data_agm003323975
_cell_length_a     6.90679
_cell_length_b     6.67702
_cell_length_c     6.90679
_cell_angle_alpha  94.34530
_cell_angle_beta   113.50496
_cell_angle_gamma  85.65470
_cell_volume       290.88882
_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 0.05163 0.23516 0.49881 1.00000
  Pr2 Pr 0.49881 0.76484 0.05163 1.00000
  Pr3 Pr 0.94837 0.76484 0.50119 1.00000
  Pr4 Pr 0.50119 0.23516 0.94837 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.43586 0.78640 0.56414 1.00000
  Pr7 Pr 0.56414 0.21360 0.43586 1.00000
  Ag1 Ag 0.82142 0.50000 0.82142 1.00000
  Ag2 Ag 0.17858 0.50000 0.17858 1.00000
  N1 N 0.77142 0.02591 0.22858 1.00000
  N2 N 0.22858 0.97409 0.77142 1.00000
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