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Pm(SbPd3)2

Alexandria ALEX

Alex-ID: agm005658141 · Space group: Immm (#71)

Basic Information

Formula
Pm(SbPd3)2
Alex-ID
agm005658141
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.12
ų
Cell a
4.6200
Å
Cell b
6.6378
Å
Cell c
6.6378
Å
α angle
72.88
°
β angle
69.49
°
γ angle
69.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(SbPd3)2
Pm
1.00 · 11.1%
Sb
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
-0.4799
eV/atom
Corrected total energy
-48.4712
eV
Raw total energy
-48.4712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_695_spg12

Decomposition

Sb3Pd8 Pm4SbPd12 Pm2(SbPd3)3

Computed at

2023-07-09 04:21:01.950142

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: agm005658141).

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 agm005658141
data_agm005658141
_cell_length_a     4.62000
_cell_length_b     6.63777
_cell_length_c     6.63777
_cell_angle_alpha  72.88433
_cell_angle_beta   69.49122
_cell_angle_gamma  69.49124
_cell_volume       175.12365
_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 0.00000 0.00000 1.00000
  Sb1 Sb 0.33140 0.66887 0.66887 1.00000
  Sb2 Sb 0.66860 0.33114 0.33114 1.00000
  Pd1 Pd 0.18205 0.12998 0.50551 1.00000
  Pd2 Pd 0.81795 0.87002 0.49449 1.00000
  Pd3 Pd 0.81795 0.49449 0.87002 1.00000
  Pd4 Pd 0.50000 0.76907 0.23093 1.00000
  Pd5 Pd 0.50000 0.23093 0.76907 1.00000
  Pd6 Pd 0.18205 0.50551 0.12998 1.00000
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