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Pm4Zn5Cu2

Alexandria ALEX

Alex-ID: agm003367151 · Space group: P2/m (#10)

Basic Information

Formula
Pm4Zn5Cu2
Alex-ID
agm003367151
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
244.13
ų
Cell a
3.7885
Å
Cell b
7.0781
Å
Cell c
9.1247
Å
α angle
93.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Zn5Cu2
Pm
4.00 · 36.4%
Zn
5.00 · 45.5%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.2193
eV/atom
Corrected total energy
-36.1260
eV
Raw total energy
-36.1260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0799
eV
DOS at Fermi level
8.6497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

PmZn2 PmZn PmCu2

Computed at

2022-02-05 02:01:46.069580

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: agm003367151).

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 agm003367151
data_agm003367151
_cell_length_a     3.78850
_cell_length_b     7.07808
_cell_length_c     9.12472
_cell_angle_alpha  93.84733
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.13085
_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 0.74437 0.56120 1.00000
  Pm2 Pm 0.50000 0.17671 0.87284 1.00000
  Pm3 Pm 0.50000 0.25563 0.43880 1.00000
  Pm4 Pm 0.50000 0.82329 0.12716 1.00000
  Zn1 Zn 0.00000 0.55918 0.29577 1.00000
  Zn2 Zn 0.00000 0.19982 0.15978 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.80018 0.84022 1.00000
  Zn5 Zn 0.00000 0.44082 0.70423 1.00000
  Cu1 Cu 0.00000 0.06282 0.63483 1.00000
  Cu2 Cu 0.00000 0.93718 0.36517 1.00000
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