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Ni2GePt3

Alexandria ALEX

Alex-ID: agm005705530 · Space group: Cmmm (#65)

Basic Information

Formula
Ni2GePt3
Alex-ID
agm005705530
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.65
ų
Cell a
3.9017
Å
Cell b
6.3119
Å
Cell c
7.2006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
72.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2GePt3
Ni
4.00 · 33.3%
Ge
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.1730
eV/atom
Corrected total energy
-70.9745
eV
Raw total energy
-70.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
15.6531
Total magnetisation
2.1032
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

NiGePt2 NiPt

Computed at

2023-08-29 17:48:59.228535

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: agm005705530).

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 agm005705530
data_agm005705530
_cell_length_a     3.90171
_cell_length_b     6.31189
_cell_length_c     7.20058
_cell_angle_alpha  90.00148
_cell_angle_beta   90.00482
_cell_angle_gamma  71.99643
_cell_volume       168.64749
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.32689 0.34622 0.50000 1.00000
  Ni4 Ni 0.67311 0.65378 0.50000 1.00000
  Ge1 Ge 0.35547 0.28905 0.00000 1.00000
  Ge2 Ge 0.64453 0.71095 1.00000 1.00000
  Pt1 Pt 0.83233 0.33553 0.75706 1.00000
  Pt2 Pt 0.49992 1.00000 0.26878 1.00000
  Pt3 Pt 0.16767 0.66447 0.24294 1.00000
  Pt4 Pt 0.83214 0.33553 0.24294 1.00000
  Pt5 Pt 0.16786 0.66447 0.75706 1.00000
  Pt6 Pt 0.50008 0.00000 0.73122 1.00000
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