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PmZnAuO4

Alexandria ALEX

Alex-ID: agm005060643 · Space group: Imma (#74)

Basic Information

Formula
PmZnAuO4
Alex-ID
agm005060643
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
238.73
ų
Cell a
6.3285
Å
Cell b
7.0930
Å
Cell c
7.2279
Å
α angle
120.63
°
β angle
90.00
°
γ angle
116.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZnAuO4
Pm
2.00 · 14.3%
Zn
2.00 · 14.3%
Au
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2188
eV/atom
Formation energy
-1.9017
eV/atom
Corrected total energy
-84.9019
eV
Raw total energy
-79.2836
eV

Electronic Structure

Indirect band gap
1.2922
eV
Direct band gap
1.4723
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_568_spg74

Decomposition

PmAuO3 ZnO

Computed at

2022-07-16 10:38:11.199331

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: agm005060643).

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 agm005060643
data_agm005060643
_cell_length_a     6.32845
_cell_length_b     7.09305
_cell_length_c     7.22792
_cell_angle_alpha  120.63104
_cell_angle_beta   90.00000
_cell_angle_gamma  116.49390
_cell_volume       238.72639
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.92469 0.84937 0.17469 1.00000
  Zn2 Zn 0.07531 0.15063 0.82531 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  O1 O 0.73108 0.46216 0.66184 1.00000
  O2 O 0.23352 0.91247 0.20624 1.00000
  O3 O 0.67895 0.91247 0.20624 1.00000
  O4 O 0.73108 0.46216 0.30032 1.00000
  O5 O 0.26892 0.53784 0.69968 1.00000
  O6 O 0.76648 0.08753 0.79376 1.00000
  O7 O 0.32105 0.08753 0.79376 1.00000
  O8 O 0.26892 0.53784 0.33816 1.00000
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