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PmZn2SiPt5

Alexandria ALEX

Alex-ID: agm005178090 · Space group: Immm (#71)

Basic Information

Formula
PmZn2SiPt5
Alex-ID
agm005178090
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
170.32
ų
Cell a
4.5548
Å
Cell b
5.6531
Å
Cell c
7.5452
Å
α angle
112.00
°
β angle
107.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZn2SiPt5
Pm
1.00 · 11.1%
Zn
2.00 · 22.2%
Si
1.00 · 11.1%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3094
eV/atom
Formation energy
-0.5200
eV/atom
Corrected total energy
-47.8506
eV
Raw total energy
-47.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

ZnPt PmSiPt3

Computed at

2023-01-19 13:52:43.535679

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: agm005178090).

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 agm005178090
data_agm005178090
_cell_length_a     4.55477
_cell_length_b     5.65310
_cell_length_c     7.54518
_cell_angle_alpha  112.00060
_cell_angle_beta   107.56772
_cell_angle_gamma  90.00000
_cell_volume       170.31835
_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 0.50000 0.00000 1.00000
  Zn1 Zn 0.19373 0.19373 0.38747 1.00000
  Zn2 Zn 0.80627 0.80627 0.61253 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.64166 0.88275 0.28332 1.00000
  Pt2 Pt 0.35834 0.11725 0.71668 1.00000
  Pt3 Pt 0.35834 0.59943 0.71668 1.00000
  Pt4 Pt 0.64166 0.40057 0.28332 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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