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Pm4ZnPt

Alexandria ALEX

Alex-ID: agm003740102 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm4ZnPt
Alex-ID
agm003740102
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
179.11
ų
Cell a
5.0008
Å
Cell b
5.0014
Å
Cell c
7.1611
Å
α angle
89.92
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ZnPt
Pm
4.00 · 66.7%
Zn
1.00 · 16.7%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
-0.3423
eV/atom
Corrected total energy
-28.4222
eV
Raw total energy
-28.4222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
9.8116
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

Pm3Pt PmZn

Computed at

2022-04-19 11:23:55.316822

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: agm003740102).

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 agm003740102
data_agm003740102
_cell_length_a     5.00085
_cell_length_b     5.00142
_cell_length_c     7.16111
_cell_angle_alpha  89.92332
_cell_angle_beta   89.96863
_cell_angle_gamma  90.00018
_cell_volume       179.10871
_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 0.50108 0.99678 0.25396 1.00000
  Pm2 Pm 0.50151 0.99777 0.74231 1.00000
  Pm3 Pm 0.00152 0.49776 0.74232 1.00000
  Pm4 Pm 0.00109 0.49683 0.25402 1.00000
  Zn1 Zn 0.50129 0.49728 0.99806 1.00000
  Pt1 Pt 0.00129 0.99731 0.49816 1.00000
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