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Nd(GaPt5)2

Alexandria ALEX

Alex-ID: agm003385900 · Space group: Fmmm (#69)

Basic Information

Formula
Nd(GaPt5)2
Alex-ID
agm003385900
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
219.93
ų
Cell a
5.4014
Å
Cell b
6.9021
Å
Cell c
6.9561
Å
α angle
81.26
°
β angle
67.15
°
γ angle
66.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(GaPt5)2
Nd
1.00 · 7.7%
Ga
2.00 · 15.4%
Pt
10.00 · 76.9%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-0.4327
eV/atom
Corrected total energy
-77.3359
eV
Raw total energy
-77.3359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

GaPt2 NdPt5 GaPt3

Computed at

2022-02-12 11:21:14.976922

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: agm003385900).

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 agm003385900
data_agm003385900
_cell_length_a     5.40139
_cell_length_b     6.90208
_cell_length_c     6.95614
_cell_angle_alpha  81.26204
_cell_angle_beta   67.15459
_cell_angle_gamma  66.96540
_cell_volume       219.93281
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.34155 0.64885 0.66805 1.00000
  Pt2 Pt 0.65845 0.35115 0.33195 1.00000
  Pt3 Pt 0.99040 0.35115 0.66805 1.00000
  Pt4 Pt 0.00960 0.64885 0.33195 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
  Pt7 Pt 0.28007 0.22589 0.21398 1.00000
  Pt8 Pt 0.71993 0.77411 0.78602 1.00000
  Pt9 Pt 0.50596 0.77411 0.21398 1.00000
  Pt10 Pt 0.49404 0.22589 0.78602 1.00000
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