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Pm6Zn2Ag

Alexandria ALEX

Alex-ID: agm005802529 · Space group: Immm (#71)

Basic Information

Formula
Pm6Zn2Ag
Alex-ID
agm005802529
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
514.65
ų
Cell a
8.7477
Å
Cell b
8.7477
Å
Cell c
8.7477
Å
α angle
108.80
°
β angle
111.76
°
γ angle
107.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Zn2Ag
Pm
12.00 · 66.7%
Zn
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.1477
eV/atom
Corrected total energy
-70.4816
eV
Raw total energy
-70.4816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
22.9104
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Pm3Zn2Ag Pm

Computed at

2023-07-12 23:28:28.662918

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: agm005802529).

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 agm005802529
data_agm005802529
_cell_length_a     8.74771
_cell_length_b     8.74770
_cell_length_c     8.74771
_cell_angle_alpha  108.79821
_cell_angle_beta   111.75545
_cell_angle_gamma  107.88565
_cell_volume       514.65217
_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 0.55790 0.73564 0.82226 1.00000
  Pm2 Pm 0.44210 0.26436 0.17774 1.00000
  Pm3 Pm 0.08663 0.26436 0.82226 1.00000
  Pm4 Pm 0.91337 0.73564 0.17774 1.00000
  Pm5 Pm 0.80290 0.74642 0.54932 1.00000
  Pm6 Pm 0.19710 0.25358 0.45068 1.00000
  Pm7 Pm 0.19710 0.74642 0.94352 1.00000
  Pm8 Pm 0.80290 0.25358 0.05648 1.00000
  Pm9 Pm 0.71545 0.39345 0.67799 1.00000
  Pm10 Pm 0.28454 0.60655 0.32201 1.00000
  Pm11 Pm 0.28454 0.96254 0.67799 1.00000
  Pm12 Pm 0.71545 0.03746 0.32201 1.00000
  Zn1 Zn 0.50000 0.37571 0.87571 1.00000
  Zn2 Zn 0.50000 0.62429 0.12429 1.00000
  Zn3 Zn 0.63683 0.00000 0.63683 1.00000
  Zn4 Zn 0.36317 1.00000 0.36317 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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