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Y3Ga4Pd7

Alexandria ALEX

Alex-ID: agm005697330 · Space group: C2/m (#12)

Basic Information

Formula
Y3Ga4Pd7
Alex-ID
agm005697330
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.08
ų
Cell a
4.1479
Å
Cell b
8.0923
Å
Cell c
8.4201
Å
α angle
70.93
°
β angle
75.74
°
γ angle
75.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga4Pd7
Y
3.00 · 21.4%
Ga
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.8540
eV/atom
Corrected total energy
-79.8125
eV
Raw total energy
-79.8125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

YGaPd2 YGa2Pd3

Computed at

2023-06-29 16:11:24.198653

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: agm005697330).

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 agm005697330
data_agm005697330
_cell_length_a     4.14786
_cell_length_b     8.09235
_cell_length_c     8.42011
_cell_angle_alpha  70.93434
_cell_angle_beta   75.74092
_cell_angle_gamma  75.15038
_cell_volume       254.08189
_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
  Y1 Y 0.32639 0.18002 0.16721 1.00000
  Y2 Y 0.67361 0.81998 0.83279 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.66228 0.44665 0.22879 1.00000
  Ga2 Ga 0.33772 0.55335 0.77121 1.00000
  Ga3 Ga 0.88671 0.89120 0.33538 1.00000
  Ga4 Ga 0.11329 0.10880 0.66462 1.00000
  Pd1 Pd 0.30822 0.84485 0.53871 1.00000
  Pd2 Pd 0.49485 0.22446 0.78584 1.00000
  Pd3 Pd 0.83807 0.39933 0.92452 1.00000
  Pd4 Pd 0.69178 0.15515 0.46129 1.00000
  Pd5 Pd 0.16193 0.60067 0.07548 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50515 0.77554 0.21416 1.00000
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