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NdGaPt4

Alexandria ALEX

Alex-ID: agm003748044 · Space group: Cmcm (#63)

Basic Information

Formula
NdGaPt4
Alex-ID
agm003748044
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
217.64
ų
Cell a
3.9824
Å
Cell b
6.8682
Å
Cell c
8.2024
Å
α angle
90.00
°
β angle
104.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGaPt4
Nd
2.00 · 16.7%
Ga
2.00 · 16.7%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.7680
eV/atom
Corrected total energy
-73.5238
eV
Raw total energy
-73.5238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
6.2880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

Nd2(GaPt3)3 Nd2Pt7 Nd2GaPt6

Computed at

2022-04-18 12:34:53.108292

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: agm003748044).

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 agm003748044
data_agm003748044
_cell_length_a     3.98238
_cell_length_b     6.86817
_cell_length_c     8.20239
_cell_angle_alpha  90.00000
_cell_angle_beta   104.04933
_cell_angle_gamma  90.00000
_cell_volume       217.63784
_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 0.10259 0.25000 0.20518 1.00000
  Nd2 Nd 0.89741 0.75000 0.79482 1.00000
  Ga1 Ga 0.23696 0.75000 0.47393 1.00000
  Ga2 Ga 0.76304 0.25000 0.52607 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.67688 0.95187 0.35375 1.00000
  Pt4 Pt 0.32312 0.04813 0.64625 1.00000
  Pt5 Pt 0.32312 0.45187 0.64625 1.00000
  Pt6 Pt 0.67688 0.54813 0.35375 1.00000
  Pt7 Pt 0.07818 0.75000 0.15636 1.00000
  Pt8 Pt 0.92182 0.25000 0.84364 1.00000
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