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Pm3(In2Pd)2

Alexandria ALEX

Alex-ID: agm005674281 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(In2Pd)2
Alex-ID
agm005674281
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.31
ų
Cell a
4.7196
Å
Cell b
6.1934
Å
Cell c
8.8164
Å
α angle
73.04
°
β angle
74.47
°
γ angle
67.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(In2Pd)2
Pm
3.00 · 33.3%
In
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.6309
eV/atom
Corrected total energy
-41.3938
eV
Raw total energy
-41.3938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

PmInPd PmIn3 Pm3In5

Computed at

2023-06-27 20:52:14.061313

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: agm005674281).

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 agm005674281
data_agm005674281
_cell_length_a     4.71963
_cell_length_b     6.19345
_cell_length_c     8.81643
_cell_angle_alpha  73.04128
_cell_angle_beta   74.47486
_cell_angle_gamma  67.60324
_cell_volume       224.31205
_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 0.31672 0.73148 0.63509 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.68328 0.26852 0.36491 1.00000
  In1 In 0.26336 0.38908 0.08420 1.00000
  In2 In 0.73664 0.61092 0.91580 1.00000
  In3 In 0.01973 0.31542 0.64511 1.00000
  In4 In 0.98027 0.68458 0.35489 1.00000
  Pd1 Pd 0.40285 0.92766 0.26664 1.00000
  Pd2 Pd 0.59715 0.07234 0.73336 1.00000
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