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Pm7(NiPt)2

Alexandria ALEX

Alex-ID: agm003322239 · Space group: Cmmm (#65)

Basic Information

Formula
Pm7(NiPt)2
Alex-ID
agm003322239
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
294.51
ų
Cell a
6.7500
Å
Cell b
6.9312
Å
Cell c
6.7500
Å
α angle
90.00
°
β angle
111.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7(NiPt)2
Pm
7.00 · 63.6%
Ni
2.00 · 18.2%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
-0.3503
eV/atom
Corrected total energy
-60.8518
eV
Raw total energy
-60.8518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Pm3Ni Pm7Pt3 PmNi

Computed at

2022-01-26 11:13:30.632501

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: agm003322239).

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 agm003322239
data_agm003322239
_cell_length_a     6.75003
_cell_length_b     6.93121
_cell_length_c     6.75003
_cell_angle_alpha  89.99570
_cell_angle_beta   111.16259
_cell_angle_gamma  90.00430
_cell_volume       294.50836
_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 0.99980 0.26501 0.50033 1.00000
  Pm2 Pm 0.50033 0.73499 0.99980 1.00000
  Pm3 Pm 0.00020 0.73499 0.49967 1.00000
  Pm4 Pm 0.49967 0.26501 0.00020 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pm6 Pm 0.50023 0.74476 0.49977 1.00000
  Pm7 Pm 0.49977 0.25524 0.50023 1.00000
  Ni1 Ni 0.70665 0.99998 0.29335 1.00000
  Ni2 Ni 0.29335 0.00002 0.70665 1.00000
  Pt1 Pt 0.81672 0.50000 0.81672 1.00000
  Pt2 Pt 0.18328 0.50000 0.18328 1.00000
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