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Pm(ZnAg5)2

Alexandria ALEX

Alex-ID: agm003386151 · Space group: Fmmm (#69)

Basic Information

Formula
Pm(ZnAg5)2
Alex-ID
agm003386151
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
244.85
ų
Cell a
5.4114
Å
Cell b
7.2514
Å
Cell c
7.2493
Å
α angle
81.99
°
β angle
68.08
°
γ angle
68.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(ZnAg5)2
Pm
1.00 · 7.7%
Zn
2.00 · 15.4%
Ag
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.0821
eV/atom
Corrected total energy
-36.8863
eV
Raw total energy
-36.8863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Pm(ZnAg2)4 Pm2Zn3Ag4 Ag

Computed at

2022-02-16 13:57:06.740877

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: agm003386151).

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 agm003386151
data_agm003386151
_cell_length_a     5.41137
_cell_length_b     7.25144
_cell_length_c     7.24926
_cell_angle_alpha  81.99479
_cell_angle_beta   68.08466
_cell_angle_gamma  68.09161
_cell_volume       244.84751
_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
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.34851 0.64482 0.65816 1.00000
  Ag2 Ag 0.65149 0.35518 0.34184 1.00000
  Ag3 Ag 0.99333 0.35518 0.65816 1.00000
  Ag4 Ag 0.00667 0.64482 0.34184 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  Ag6 Ag 0.50000 0.00000 0.50000 1.00000
  Ag7 Ag 0.28351 0.22247 0.21052 1.00000
  Ag8 Ag 0.71649 0.77753 0.78948 1.00000
  Ag9 Ag 0.50597 0.77753 0.21052 1.00000
  Ag10 Ag 0.49403 0.22247 0.78948 1.00000
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