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Nd2GaPd4

Alexandria ALEX

Alex-ID: agm003445708 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2GaPd4
Alex-ID
agm003445708
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.19
ų
Cell a
6.2098
Å
Cell b
6.2098
Å
Cell c
6.0082
Å
α angle
121.10
°
β angle
121.09
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GaPd4
Nd
2.00 · 28.6%
Ga
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
-0.6435
eV/atom
Corrected total energy
-37.8499
eV
Raw total energy
-37.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_959_spg69

Decomposition

Nd4GaPd12 Nd3Pd5 NdGaPd2

Computed at

2022-02-17 13:04:05.226199

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: agm003445708).

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 agm003445708
data_agm003445708
_cell_length_a     6.20975
_cell_length_b     6.20975
_cell_length_c     6.00821
_cell_angle_alpha  121.09720
_cell_angle_beta   121.09347
_cell_angle_gamma  90.03422
_cell_volume       158.19214
_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 0.74997 0.24999 0.50001 1.00000
  Nd2 Nd 0.25002 0.75004 0.50001 1.00000
  Ga1 Ga 0.99997 0.99995 0.99993 1.00000
  Pd1 Pd 0.71893 0.28118 0.00011 1.00000
  Pd2 Pd 0.28112 0.71881 0.99993 1.00000
  Pd3 Pd 0.28148 0.28149 0.00001 1.00000
  Pd4 Pd 0.71851 0.71852 0.00001 1.00000
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