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Pm2(ZnAu2)3

Alexandria ALEX

Alex-ID: agm005608484 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2(ZnAu2)3
Alex-ID
agm005608484
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
237.03
ų
Cell a
3.8826
Å
Cell b
7.8177
Å
Cell c
7.8177
Å
α angle
87.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(ZnAu2)3
Pm
2.00 · 18.2%
Zn
3.00 · 27.3%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.4279
eV/atom
Corrected total energy
-37.7069
eV
Raw total energy
-37.7069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
5.2366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_218_spg65

Decomposition

PmZnAu2 Pm(ZnAu2)2

Computed at

2023-06-13 02:49:42.957743

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: agm005608484).

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 agm005608484
data_agm005608484
_cell_length_a     3.88257
_cell_length_b     7.81771
_cell_length_c     7.81771
_cell_angle_alpha  87.32563
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.03059
_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 0.30838 0.69162 1.00000
  Pm2 Pm 0.00000 0.69162 0.30838 1.00000
  Zn1 Zn 0.00000 0.20383 0.20383 1.00000
  Zn2 Zn 0.00000 0.79617 0.79617 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.37498 0.37498 1.00000
  Au2 Au 0.50000 0.62502 0.62502 1.00000
  Au3 Au 0.50000 0.99387 0.32997 1.00000
  Au4 Au 0.50000 0.00613 0.67003 1.00000
  Au5 Au 0.50000 0.32997 0.99387 1.00000
  Au6 Au 0.50000 0.67003 0.00613 1.00000
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