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Nd2Ga2CuPt5

Alexandria ALEX

Alex-ID: agm005131773 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2Ga2CuPt5
Alex-ID
agm005131773
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
365.81
ų
Cell a
3.5544
Å
Cell b
10.1448
Å
Cell c
10.1448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ga2CuPt5
Nd
4.00 · 20.0%
Ga
4.00 · 20.0%
Cu
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-0.6789
eV/atom
Corrected total energy
-113.9845
eV
Raw total energy
-113.9845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
11.2573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Nd3Ga3Pt8 NdGaPt2 Cu

Computed at

2022-07-14 18:35:40.414596

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: agm005131773).

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 agm005131773
data_agm005131773
_cell_length_a     3.55445
_cell_length_b     10.14479
_cell_length_c     10.14479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.81248
_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 0.67587 0.17587 1.00000
  Nd2 Nd 0.00000 0.32413 0.82413 1.00000
  Nd3 Nd 0.00000 0.17587 0.32413 1.00000
  Nd4 Nd 0.00000 0.82413 0.67587 1.00000
  Ga1 Ga 0.00000 0.12641 0.62641 1.00000
  Ga2 Ga 0.00000 0.87359 0.37359 1.00000
  Ga3 Ga 0.00000 0.62641 0.87359 1.00000
  Ga4 Ga 0.00000 0.37359 0.12641 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.19612 0.05425 1.00000
  Pt2 Pt 0.50000 0.80388 0.94575 1.00000
  Pt3 Pt 0.50000 0.05425 0.80388 1.00000
  Pt4 Pt 0.50000 0.69612 0.44575 1.00000
  Pt5 Pt 0.50000 0.94575 0.19612 1.00000
  Pt6 Pt 0.50000 0.30388 0.55425 1.00000
  Pt7 Pt 0.50000 0.55425 0.69612 1.00000
  Pt8 Pt 0.50000 0.44575 0.30388 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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