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Pm3YPd2

Alexandria ALEX

Alex-ID: agm040539389 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Pm3YPd2
Alex-ID
agm040539389
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
323.95
ų
Cell a
4.9684
Å
Cell b
7.2424
Å
Cell c
9.0028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YPd2
Pm
6.00 · 50.0%
Y
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.5552
eV/atom
Corrected total energy
-68.8635
eV
Raw total energy
-68.8635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
13.0145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Pm3Pd YPd

Computed at

2025-04-15 11:00:05

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: agm040539389).

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 agm040539389
data_agm040539389
_cell_length_a     4.96835
_cell_length_b     7.24242
_cell_length_c     9.00281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.94740
_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
  Pm1 Pm 0.00000 0.48749 0.08486 1.00000
  Pm2 Pm 0.00000 0.98749 0.91514 1.00000
  Pm3 Pm 0.50000 0.64499 0.83517 1.00000
  Pm4 Pm 0.50000 0.14499 0.16483 1.00000
  Pm5 Pm 0.00000 0.35545 0.66494 1.00000
  Pm6 Pm 0.00000 0.85545 0.33506 1.00000
  Y1 Y 0.50000 0.51116 0.42102 1.00000
  Y2 Y 0.50000 0.01116 0.57898 1.00000
  Pd1 Pd 0.50000 0.73920 0.16098 1.00000
  Pd2 Pd 0.50000 0.23920 0.83902 1.00000
  Pd3 Pd 0.00000 0.26080 0.34761 1.00000
  Pd4 Pd 0.00000 0.76080 0.65239 1.00000
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