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Y3Mg3Pd4

Alexandria ALEX

Alex-ID: agm008602167 · Space group: Amm2 (#38)

Basic Information

Formula
Y3Mg3Pd4
Alex-ID
agm008602167
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
215.80
ų
Cell a
7.4424
Å
Cell b
7.4424
Å
Cell c
3.8961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Mg3Pd4
Y
3.00 · 30.0%
Mg
3.00 · 30.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.7078
eV/atom
Corrected total energy
-52.0221
eV
Raw total energy
-52.0221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_281_spg38

Decomposition

YMgPd MgPd YPd

Computed at

2024-05-04 12:18:55.700974

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: agm008602167).

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 agm008602167
data_agm008602167
_cell_length_a     7.44241
_cell_length_b     7.44241
_cell_length_c     3.89609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.36671
_cell_volume       215.79794
_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 0.15929 0.15929 0.50000 1.00000
  Y2 Y 0.33888 0.67087 0.50000 1.00000
  Y3 Y 0.67087 0.33888 0.50000 1.00000
  Mg1 Mg 0.00010 0.50046 0.00000 1.00000
  Mg2 Mg 0.50046 0.00010 0.00000 1.00000
  Mg3 Mg 0.83317 0.83317 0.50000 1.00000
  Pd1 Pd 0.36960 0.36960 0.00000 1.00000
  Pd2 Pd 0.64945 0.64945 0.00000 1.00000
  Pd3 Pd 0.85666 0.12152 0.00000 1.00000
  Pd4 Pd 0.12152 0.85666 0.00000 1.00000
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