Navigation

HEAS Data Platform · Materials Science Database

Pm4Ag2N

Alexandria ALEX

Alex-ID: agm003448264 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm4Ag2N
Alex-ID
agm003448264
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
392.73
ų
Cell a
7.0946
Å
Cell b
7.1692
Å
Cell c
8.0491
Å
α angle
90.00
°
β angle
106.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ag2N
Pm
8.00 · 57.1%
Ag
4.00 · 28.6%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-0.5008
eV/atom
Corrected total energy
-72.3267
eV
Raw total energy
-72.3267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3953
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C4_1205_spg11

Decomposition

Pm6N5 PmAg Pm

Computed at

2022-02-18 08:49:13.306096

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: agm003448264).

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 agm003448264
data_agm003448264
_cell_length_a     7.09458
_cell_length_b     7.16923
_cell_length_c     8.04908
_cell_angle_alpha  90.00000
_cell_angle_beta   106.40532
_cell_angle_gamma  90.00000
_cell_volume       392.73067
_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 0.48656 0.50720 0.24592 1.00000
  Pm2 Pm 0.09133 0.75000 0.91080 1.00000
  Pm3 Pm 0.90867 0.25000 0.08920 1.00000
  Pm4 Pm 0.48656 0.99280 0.24592 1.00000
  Pm5 Pm 0.91878 0.25000 0.61923 1.00000
  Pm6 Pm 0.51344 0.00720 0.75408 1.00000
  Pm7 Pm 0.51344 0.49280 0.75408 1.00000
  Pm8 Pm 0.08122 0.75000 0.38077 1.00000
  Ag1 Ag 0.72856 0.75000 0.05657 1.00000
  Ag2 Ag 0.27144 0.25000 0.94343 1.00000
  Ag3 Ag 0.25786 0.25000 0.44022 1.00000
  Ag4 Ag 0.74214 0.75000 0.55978 1.00000
  N1 N 0.26443 0.75000 0.19366 1.00000
  N2 N 0.73557 0.25000 0.80634 1.00000
Get direct link