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SrSm2Pd3

Alexandria ALEX

Alex-ID: agm012707779 · Space group: Imma (#74)

Basic Information

Formula
SrSm2Pd3
Alex-ID
agm012707779
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
286.65
ų
Cell a
8.8959
Å
Cell b
8.8959
Å
Cell c
7.2253
Å
α angle
66.04
°
β angle
113.96
°
γ angle
146.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSm2Pd3
Sr
2.00 · 16.7%
Sm
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.7329
eV/atom
Corrected total energy
-62.2252
eV
Raw total energy
-62.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
6.0353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

SrSmPd2 SmPd

Computed at

2025-04-14 08:46:20

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: agm012707779).

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 agm012707779
data_agm012707779
_cell_length_a     8.89586
_cell_length_b     8.89586
_cell_length_c     7.22526
_cell_angle_alpha  66.04431
_cell_angle_beta   113.95569
_cell_angle_gamma  146.38557
_cell_volume       286.65456
_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
  Sr1 Sr 0.67140 0.32860 0.42116 1.00000
  Sr2 Sr 0.32860 0.67140 0.57884 1.00000
  Sm1 Sm 0.33470 0.66530 0.08493 1.00000
  Sm2 Sm 0.99420 0.00580 0.74415 1.00000
  Sm3 Sm 0.66530 0.33470 0.91507 1.00000
  Sm4 Sm 0.00580 0.99420 0.25585 1.00000
  Pd1 Pd 0.84321 0.15679 0.87785 1.00000
  Pd2 Pd 0.15684 0.84316 0.69134 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.15679 0.84321 0.12215 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
  Pd6 Pd 0.84316 0.15684 0.30866 1.00000
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