Navigation

HEAS Data Platform · Materials Science Database

Pm2Zn2Ag3

Alexandria ALEX

Alex-ID: agm010109239 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Zn2Ag3
Alex-ID
agm010109239
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.76
ų
Cell a
5.5935
Å
Cell b
5.5935
Å
Cell c
6.8447
Å
α angle
72.19
°
β angle
107.81
°
γ angle
131.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn2Ag3
Pm
2.00 · 28.6%
Zn
2.00 · 28.6%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.2792
eV/atom
Corrected total energy
-22.5656
eV
Raw total energy
-22.5656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

PmZnAg PmAg2 Pm2Zn3Ag4

Computed at

2025-05-18 09:06:53

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: agm010109239).

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 agm010109239
data_agm010109239
_cell_length_a     5.59345
_cell_length_b     5.59345
_cell_length_c     6.84473
_cell_angle_alpha  72.19176
_cell_angle_beta   107.80824
_cell_angle_gamma  131.20414
_cell_volume       151.76168
_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 0.64506 0.35494 0.26818 1.00000
  Pm2 Pm 0.35494 0.64506 0.73182 1.00000
  Zn1 Zn 0.90293 0.09707 0.08174 1.00000
  Zn2 Zn 0.09707 0.90293 0.91826 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.65825 0.34175 0.74889 1.00000
  Ag3 Ag 0.34175 0.65825 0.25111 1.00000
Get direct link