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Pm2ZnAu2

Alexandria ALEX

Alex-ID: agm005918092 · Space group: C2/m (#12)

Basic Information

Formula
Pm2ZnAu2
Alex-ID
agm005918092
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.69
ų
Cell a
4.4378
Å
Cell b
5.8303
Å
Cell c
10.1981
Å
α angle
88.50
°
β angle
77.43
°
γ angle
67.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ZnAu2
Pm
4.00 · 40.0%
Zn
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.6764
eV/atom
Corrected total energy
-41.4326
eV
Raw total energy
-41.4326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
8.5371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1633_spg12

Decomposition

PmZnAu PmAu

Computed at

2023-08-04 14:44:08.032602

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: agm005918092).

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 agm005918092
data_agm005918092
_cell_length_a     4.43777
_cell_length_b     5.83027
_cell_length_c     10.19806
_cell_angle_alpha  88.50083
_cell_angle_beta   77.43339
_cell_angle_gamma  67.63042
_cell_volume       237.68789
_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 0.32729 0.68688 0.65852 1.00000
  Pm2 Pm 0.07721 0.73551 0.11009 1.00000
  Pm3 Pm 0.67271 0.31312 0.34148 1.00000
  Pm4 Pm 0.92279 0.26449 0.88991 1.00000
  Zn1 Zn 0.37510 0.90766 0.34218 1.00000
  Zn2 Zn 0.62490 0.09234 0.65782 1.00000
  Au1 Au 0.92339 0.72495 0.42832 1.00000
  Au2 Au 0.35360 0.17477 0.11803 1.00000
  Au3 Au 0.07661 0.27505 0.57168 1.00000
  Au4 Au 0.64640 0.82523 0.88197 1.00000
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