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Pm3ZnPt3

Alexandria ALEX

Alex-ID: agm005928367 · Space group: C2/m (#12)

Basic Information

Formula
Pm3ZnPt3
Alex-ID
agm005928367
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.24
ų
Cell a
4.1285
Å
Cell b
5.9092
Å
Cell c
14.1306
Å
α angle
84.71
°
β angle
81.60
°
γ angle
69.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ZnPt3
Pm
6.00 · 42.9%
Zn
2.00 · 14.3%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-1.0002
eV/atom
Corrected total energy
-81.5905
eV
Raw total energy
-81.5905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
8.2320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_556_spg12

Decomposition

PmZnPt PmPt

Computed at

2023-08-07 01:54:32.700144

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: agm005928367).

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 agm005928367
data_agm005928367
_cell_length_a     4.12854
_cell_length_b     5.90921
_cell_length_c     14.13058
_cell_angle_alpha  84.71121
_cell_angle_beta   81.59987
_cell_angle_gamma  69.55356
_cell_volume       319.23659
_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 0.52252 0.33915 0.61581 1.00000
  Pm2 Pm 0.47748 0.66085 0.38419 1.00000
  Pm3 Pm 0.26493 0.24304 0.22710 1.00000
  Pm4 Pm 0.73507 0.75696 0.77290 1.00000
  Pm5 Pm 0.39310 0.29017 0.92362 1.00000
  Pm6 Pm 0.60690 0.70983 0.07638 1.00000
  Zn1 Zn 0.77082 0.06066 0.39770 1.00000
  Zn2 Zn 0.22918 0.93934 0.60230 1.00000
  Pt1 Pt 0.86691 0.71780 0.54838 1.00000
  Pt2 Pt 0.13309 0.28220 0.45162 1.00000
  Pt3 Pt 0.12342 0.83021 0.92294 1.00000
  Pt4 Pt 0.87658 0.16979 0.07706 1.00000
  Pt5 Pt 0.98060 0.80458 0.23423 1.00000
  Pt6 Pt 0.01940 0.19542 0.76577 1.00000
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