Nd3(Ga3Pt2)2
Alexandria ALEXAlex-ID: agm008299671 · Space group: Pnma (#62)
Basic Information
Formula
Nd3(Ga3Pt2)2
Alex-ID
agm008299671
Elements
3
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,043.78
ų
Cell a
4.3753
Å
Cell b
13.5478
Å
Cell c
17.6088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Ga3Pt2)2
Nd
12.00 · 23.1%
Ga
24.00 · 46.2%
Pt
16.00 · 30.8%
Energy & Stability
Energy above hull
0.0105
eV/atom
Formation energy
-0.9162
eV/atom
Corrected total energy
-275.0244
eV
Raw total energy
-275.0243
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.5050
Total magnetisation
-0.0029
μB
Additional Information
Prototype ID
A3B4C6_25_spg62
Decomposition
Nd2Ga5Pt3 NdGaPt
Computed at
2024-11-24 23:53:12.185372
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: agm008299671).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008299671
data_agm008299671
_cell_length_a 4.37531
_cell_length_b 13.54781
_cell_length_c 17.60882
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1043.77857
_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 0.75000 0.43045 0.35314 1.00000
Nd2 Nd 0.75000 0.93045 0.14686 1.00000
Nd3 Nd 0.25000 0.56955 0.64686 1.00000
Nd4 Nd 0.25000 0.06955 0.85314 1.00000
Nd5 Nd 0.75000 0.19643 0.53319 1.00000
Nd6 Nd 0.75000 0.69643 0.96681 1.00000
Nd7 Nd 0.25000 0.80357 0.46681 1.00000
Nd8 Nd 0.25000 0.30357 0.03319 1.00000
Nd9 Nd 0.75000 0.13260 0.30474 1.00000
Nd10 Nd 0.75000 0.63260 0.19526 1.00000
Nd11 Nd 0.25000 0.86740 0.69526 1.00000
Nd12 Nd 0.25000 0.36740 0.80474 1.00000
Ga1 Ga 0.75000 0.47280 0.06604 1.00000
Ga2 Ga 0.75000 0.97280 0.43396 1.00000
Ga3 Ga 0.25000 0.52720 0.93396 1.00000
Ga4 Ga 0.25000 0.02720 0.56604 1.00000
Ga5 Ga 0.75000 0.44279 0.54366 1.00000
Ga6 Ga 0.75000 0.94279 0.95634 1.00000
Ga7 Ga 0.25000 0.55721 0.45634 1.00000
Ga8 Ga 0.25000 0.05721 0.04366 1.00000
Ga9 Ga 0.75000 0.24739 0.89136 1.00000
Ga10 Ga 0.75000 0.74739 0.60864 1.00000
Ga11 Ga 0.25000 0.75261 0.10864 1.00000
Ga12 Ga 0.25000 0.25261 0.39136 1.00000
Ga13 Ga 0.75000 0.22221 0.73640 1.00000
Ga14 Ga 0.75000 0.72221 0.76360 1.00000
Ga15 Ga 0.25000 0.77779 0.26360 1.00000
Ga16 Ga 0.25000 0.27779 0.23640 1.00000
Ga17 Ga 0.75000 0.17825 0.13080 1.00000
Ga18 Ga 0.75000 0.67825 0.36920 1.00000
Ga19 Ga 0.25000 0.82175 0.86920 1.00000
Ga20 Ga 0.25000 0.32175 0.63080 1.00000
Ga21 Ga 0.75000 0.03392 0.70175 1.00000
Ga22 Ga 0.75000 0.53392 0.79825 1.00000
Ga23 Ga 0.25000 0.96608 0.29825 1.00000
Ga24 Ga 0.25000 0.46608 0.20175 1.00000
Pt1 Pt 0.75000 0.42866 0.92604 1.00000
Pt2 Pt 0.75000 0.92866 0.57396 1.00000
Pt3 Pt 0.25000 0.57134 0.07396 1.00000
Pt4 Pt 0.25000 0.07134 0.42604 1.00000
Pt5 Pt 0.75000 0.40512 0.68472 1.00000
Pt6 Pt 0.75000 0.90512 0.81528 1.00000
Pt7 Pt 0.25000 0.59488 0.31528 1.00000
Pt8 Pt 0.25000 0.09488 0.18472 1.00000
Pt9 Pt 0.75000 0.35741 0.18140 1.00000
Pt10 Pt 0.75000 0.85741 0.31860 1.00000
Pt11 Pt 0.25000 0.64259 0.81860 1.00000
Pt12 Pt 0.25000 0.14259 0.68140 1.00000
Pt13 Pt 0.75000 0.12507 0.99237 1.00000
Pt14 Pt 0.75000 0.62507 0.50763 1.00000
Pt15 Pt 0.25000 0.87493 0.00763 1.00000
Pt16 Pt 0.25000 0.37493 0.49237 1.00000
