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PmZn2Cu9

Alexandria ALEX

Alex-ID: agm003540971 · Space group: P6/mmm (#191)

Basic Information

Formula
PmZn2Cu9
Alex-ID
agm003540971
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
168.27
ų
Cell a
2.7623
Å
Cell b
8.3870
Å
Cell c
8.3870
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZn2Cu9
Pm
1.00 · 8.3%
Zn
2.00 · 16.7%
Cu
9.00 · 75.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
0.0879
eV/atom
Corrected total energy
-43.6919
eV
Raw total energy
-43.6919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

Pm2(ZnCu)5 PmCu5 Cu

Computed at

2022-03-18 21:23:27.913984

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: agm003540971).

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 agm003540971
data_agm003540971
_cell_length_a     2.76229
_cell_length_b     8.38701
_cell_length_c     8.38701
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.27289
_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 0.66667 0.33333 1.00000
  Zn2 Zn 0.00000 0.33333 0.66667 1.00000
  Cu1 Cu 0.50000 0.81480 0.18520 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Cu4 Cu 0.50000 0.81480 0.62960 1.00000
  Cu5 Cu 0.50000 0.18520 0.81480 1.00000
  Cu6 Cu 0.50000 0.62960 0.81480 1.00000
  Cu7 Cu 0.50000 0.18520 0.37040 1.00000
  Cu8 Cu 0.00000 0.50000 0.00000 1.00000
  Cu9 Cu 0.50000 0.37040 0.18520 1.00000
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