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GdIn3Pd2

Alexandria ALEX

Alex-ID: agm002306972 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
GdIn3Pd2
Alex-ID
agm002306972
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
131.40
ų
Cell a
4.4311
Å
Cell b
5.8518
Å
Cell c
5.8518
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdIn3Pd2
Gd
1.00 · 16.7%
Pd
2.00 · 33.3%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.4990
eV/atom
Corrected total energy
-35.7696
eV
Raw total energy
-35.7696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.2318
Total magnetisation
6.9761
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

GdIn2Pd In3Pd2 GdInPd

Computed at

2018-09-30 05:52:02

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: agm002306972).

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 agm002306972
data_agm002306972
_cell_length_a     4.43105
_cell_length_b     5.85175
_cell_length_c     5.85175
_cell_angle_alpha  60.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.40417
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.66667 0.66667 1.00000
  Pd2 Pd 0.00000 0.33333 0.33333 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
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