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Pm2Zn4Ag5

Alexandria ALEX

Alex-ID: agm003364686 · Space group: Immm (#71)

Basic Information

Formula
Pm2Zn4Ag5
Alex-ID
agm003364686
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.50
ų
Cell a
5.5957
Å
Cell b
6.8660
Å
Cell c
6.8612
Å
α angle
77.88
°
β angle
65.93
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn4Ag5
Pm
2.00 · 18.2%
Zn
4.00 · 36.4%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.1619
eV/atom
Corrected total energy
-30.6518
eV
Raw total energy
-30.6518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7593
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A2B4C5_152_spg71

Decomposition

PmZn3Ag2 Pm(ZnAg2)4 Pm2Zn3Ag4

Computed at

2022-02-05 20:12:26.760509

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: agm003364686).

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 agm003364686
data_agm003364686
_cell_length_a     5.59565
_cell_length_b     6.86604
_cell_length_c     6.86119
_cell_angle_alpha  77.87642
_cell_angle_beta   65.93483
_cell_angle_gamma  65.95289
_cell_volume       219.50062
_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 0.28903 0.71122 0.71072 1.00000
  Pm2 Pm 0.71097 0.28878 0.28928 1.00000
  Zn1 Zn 0.24383 0.09622 0.41612 1.00000
  Zn2 Zn 0.75617 0.90378 0.58388 1.00000
  Zn3 Zn 0.75632 0.58327 0.90409 1.00000
  Zn4 Zn 0.24368 0.41673 0.09591 1.00000
  Ag1 Ag 0.24847 0.18545 0.81448 1.00000
  Ag2 Ag 0.75153 0.81455 0.18552 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  Ag4 Ag 0.75160 0.18545 0.81448 1.00000
  Ag5 Ag 0.24840 0.81455 0.18552 1.00000
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