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Sm2CuSn2Pd

Alexandria ALEX

Alex-ID: agm045028097 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Sm2CuSn2Pd
Alex-ID
agm045028097
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
275.27
ų
Cell a
4.6550
Å
Cell b
7.4844
Å
Cell c
7.9009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2CuSn2Pd
Sm
4.00 · 33.3%
Cu
2.00 · 16.7%
Sn
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.7342
eV/atom
Corrected total energy
-62.4211
eV
Raw total energy
-62.4211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_86_spg4

Decomposition

SmCuSn SmSnPd

Computed at

2025-03-18 11:25:59

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: agm045028097).

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 agm045028097
data_agm045028097
_cell_length_a     4.65503
_cell_length_b     7.48436
_cell_length_c     7.90086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.26519
_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
  Sm1 Sm 0.50000 0.51101 0.95701 1.00000
  Sm2 Sm 0.50000 0.01101 0.04299 1.00000
  Sm3 Sm 0.00000 0.49253 0.54465 1.00000
  Sm4 Sm 0.00000 0.99253 0.45535 1.00000
  Cu1 Cu 0.00000 0.18832 0.83155 1.00000
  Cu2 Cu 0.00000 0.68832 0.16845 1.00000
  Sn1 Sn 0.50000 0.19836 0.66453 1.00000
  Sn2 Sn 0.50000 0.69836 0.33547 1.00000
  Sn3 Sn 0.00000 0.80441 0.84664 1.00000
  Sn4 Sn 0.00000 0.30441 0.15336 1.00000
  Pd1 Pd 0.50000 0.80484 0.66787 1.00000
  Pd2 Pd 0.50000 0.30484 0.33213 1.00000
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