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Nd2NiGePt6

Alexandria ALEX

Alex-ID: agm004921458 · Space group: C2/m (#12)

Basic Information

Formula
Nd2NiGePt6
Alex-ID
agm004921458
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.21
ų
Cell a
5.4557
Å
Cell b
8.4282
Å
Cell c
6.5619
Å
α angle
51.29
°
β angle
65.43
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NiGePt6
Nd
2.00 · 20.0%
Ni
1.00 · 10.0%
Ge
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.6899
eV/atom
Corrected total energy
-63.3728
eV
Raw total energy
-63.3728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
4.7221
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Nd2GePt6 Ni3Ge NdNi2Pt3

Computed at

2022-07-27 17:29:03.479791

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: agm004921458).

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 agm004921458
data_agm004921458
_cell_length_a     5.45570
_cell_length_b     8.42818
_cell_length_c     6.56191
_cell_angle_alpha  51.28576
_cell_angle_beta   65.43365
_cell_angle_gamma  90.00628
_cell_volume       199.21466
_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
  Nd1 Nd 0.73650 0.20344 0.52712 1.00000
  Nd2 Nd 0.26351 0.79656 0.47288 1.00000
  Ni1 Ni 1.00000 1.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.24769 0.39604 0.50498 1.00000
  Pt2 Pt 0.76293 0.75525 0.98256 1.00000
  Pt3 Pt 0.25444 0.75512 0.98285 1.00000
  Pt4 Pt 0.74556 0.24488 0.01715 1.00000
  Pt5 Pt 0.23707 0.24475 0.01744 1.00000
  Pt6 Pt 0.75231 0.60396 0.49502 1.00000
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