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NaNd2Ga3Pt4

Alexandria ALEX

Alex-ID: agm004517543 · Space group: P-4m2 (#115)

Basic Information

Formula
NaNd2Ga3Pt4
Alex-ID
agm004517543
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
199.47
ų
Cell a
4.1248
Å
Cell b
4.1248
Å
Cell c
11.7240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd2Ga3Pt4
Na
1.00 · 10.0%
Nd
2.00 · 20.0%
Ga
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.8050
eV/atom
Corrected total energy
-52.3539
eV
Raw total energy
-52.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
3.6123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Nd(GaPt)2 NdGaPt2 Na

Computed at

2022-06-21 10:22:14.341726

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: agm004517543).

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 agm004517543
data_agm004517543
_cell_length_a     4.12483
_cell_length_b     4.12483
_cell_length_c     11.72399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.47455
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.24068 1.00000
  Nd2 Nd 0.00000 0.50000 0.75932 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.87328 1.00000
  Ga3 Ga 0.00000 0.50000 0.12672 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.65882 1.00000
  Pt4 Pt 0.00000 0.50000 0.34118 1.00000
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