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Pm3ZrPt3

Alexandria ALEX

Alex-ID: agm003544261 · Space group: C2/m (#12)

Basic Information

Formula
Pm3ZrPt3
Alex-ID
agm003544261
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.13
ų
Cell a
7.0584
Å
Cell b
7.0584
Å
Cell c
7.1013
Å
α angle
89.22
°
β angle
89.22
°
γ angle
93.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ZrPt3
Pm
6.00 · 42.9%
Zr
2.00 · 14.3%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-0.8480
eV/atom
Corrected total energy
-93.9999
eV
Raw total energy
-93.9999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
12.2508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

PmZrPt PmPt

Computed at

2022-04-04 13:04:21.266839

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: agm003544261).

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 agm003544261
data_agm003544261
_cell_length_a     7.05839
_cell_length_b     7.05839
_cell_length_c     7.10133
_cell_angle_alpha  89.21800
_cell_angle_beta   89.21800
_cell_angle_gamma  93.32849
_cell_volume       353.12776
_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 0.67232 0.67232 0.40118 1.00000
  Pm2 Pm 0.17767 0.82233 0.50000 1.00000
  Pm3 Pm 0.82233 0.17767 0.50000 1.00000
  Pm4 Pm 0.27092 0.72908 0.00000 1.00000
  Pm5 Pm 0.72908 0.27092 0.00000 1.00000
  Pm6 Pm 0.32768 0.32768 0.59882 1.00000
  Zr1 Zr 0.77371 0.77371 0.88944 1.00000
  Zr2 Zr 0.22629 0.22629 0.11056 1.00000
  Pt1 Pt 0.93934 0.93934 0.19056 1.00000
  Pt2 Pt 0.95068 0.51222 0.71035 1.00000
  Pt3 Pt 0.51222 0.95068 0.71035 1.00000
  Pt4 Pt 0.04932 0.48778 0.28965 1.00000
  Pt5 Pt 0.48778 0.04932 0.28965 1.00000
  Pt6 Pt 0.06066 0.06066 0.80944 1.00000
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