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Pm3Zn2Ag9

Alexandria ALEX

Alex-ID: agm005603477 · Space group: Immm (#71)

Basic Information

Formula
Pm3Zn2Ag9
Alex-ID
agm005603477
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
298.10
ų
Cell a
4.5870
Å
Cell b
8.5008
Å
Cell c
8.5008
Å
α angle
72.64
°
β angle
74.35
°
γ angle
74.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Zn2Ag9
Pm
3.00 · 21.4%
Zn
2.00 · 14.3%
Ag
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.1889
eV/atom
Corrected total energy
-45.1144
eV
Raw total energy
-45.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
8.0715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

PmAg3 PmAg5 Pm2Zn3Ag4

Computed at

2023-06-15 04:46:55.366835

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: agm005603477).

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 agm005603477
data_agm005603477
_cell_length_a     4.58700
_cell_length_b     8.50076
_cell_length_c     8.50076
_cell_angle_alpha  72.63811
_cell_angle_beta   74.34767
_cell_angle_gamma  74.34767
_cell_volume       298.10396
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.69989 0.30011 0.30011 1.00000
  Pm3 Pm 0.30011 0.69989 0.69989 1.00000
  Zn1 Zn 0.50000 0.31216 0.68784 1.00000
  Zn2 Zn 0.50000 0.68784 0.31216 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.65898 0.97658 0.70546 1.00000
  Ag3 Ag 0.34102 0.02342 0.29454 1.00000
  Ag4 Ag 0.65898 0.70546 0.97658 1.00000
  Ag5 Ag 0.34102 0.29454 0.02342 1.00000
  Ag6 Ag 0.87185 0.84606 0.41024 1.00000
  Ag7 Ag 0.12815 0.15394 0.58976 1.00000
  Ag8 Ag 0.87185 0.41024 0.84606 1.00000
  Ag9 Ag 0.12815 0.58976 0.15394 1.00000
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