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Pm3AgN

Alexandria ALEX

Alex-ID: agm005805236 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Pm3AgN
Alex-ID
agm005805236
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
481.67
ų
Cell a
6.9634
Å
Cell b
6.9634
Å
Cell c
12.0100
Å
α angle
73.95
°
β angle
73.95
°
γ angle
60.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3AgN
Pm
12.00 · 60.0%
Ag
4.00 · 20.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.7599
eV/atom
Corrected total energy
-115.4195
eV
Raw total energy
-115.4195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
16.9094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_782_spg74

Decomposition

Pm6N5 PmAg Pm

Computed at

2023-07-05 01:36:14.530018

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: agm005805236).

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 agm005805236
data_agm005805236
_cell_length_a     6.96338
_cell_length_b     6.96338
_cell_length_c     12.00999
_cell_angle_alpha  73.94564
_cell_angle_beta   73.94563
_cell_angle_gamma  60.83770
_cell_volume       481.67203
_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
  Pm1 Pm 0.85150 0.85235 0.85207 1.00000
  Pm2 Pm 0.14765 0.14850 0.64793 1.00000
  Pm3 Pm 0.14850 0.14765 0.14793 1.00000
  Pm4 Pm 0.85235 0.85150 0.35207 1.00000
  Pm5 Pm 0.64794 0.64795 0.64795 1.00000
  Pm6 Pm 0.35205 0.35206 0.85205 1.00000
  Pm7 Pm 0.35206 0.35205 0.35205 1.00000
  Pm8 Pm 0.64795 0.64794 0.14795 1.00000
  Pm9 Pm 0.32971 0.83035 0.91974 1.00000
  Pm10 Pm 0.16965 0.67029 0.58026 1.00000
  Pm11 Pm 0.83035 0.32971 0.41974 1.00000
  Pm12 Pm 0.67029 0.16965 0.08026 1.00000
  Ag1 Ag 0.88114 0.38177 0.86864 1.00000
  Ag2 Ag 0.61823 0.11886 0.63136 1.00000
  Ag3 Ag 0.11886 0.61823 0.13136 1.00000
  Ag4 Ag 0.38177 0.88114 0.36864 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.75007 0.24993 0.25000 1.00000
  N4 N 0.24993 0.75007 0.75000 1.00000
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