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Sm4TiPd3

Alexandria ALEX

Alex-ID: agm013138512 · Space group: I4/mcm (#140)

Basic Information

Formula
Sm4TiPd3
Alex-ID
agm013138512
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
371.55
ų
Cell a
8.5222
Å
Cell b
8.5222
Å
Cell c
8.5222
Å
α angle
96.60
°
β angle
96.60
°
γ angle
140.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TiPd3
Sm
8.00 · 50.0%
Ti
2.00 · 12.5%
Pd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.4978
eV/atom
Corrected total energy
-92.7003
eV
Raw total energy
-92.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
22.1115
Total magnetisation
2.1052
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Sm3Pd Ti SmPd

Computed at

2024-06-02 00:45:15.853337

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: agm013138512).

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 agm013138512
data_agm013138512
_cell_length_a     8.52223
_cell_length_b     8.52223
_cell_length_c     8.52223
_cell_angle_alpha  96.60499
_cell_angle_beta   96.60499
_cell_angle_gamma  140.34963
_cell_volume       371.54764
_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 0.41763 0.27831 0.69595 1.00000
  Sm2 Sm 0.58237 0.72169 0.30405 1.00000
  Sm3 Sm 0.72169 0.41763 0.13932 1.00000
  Sm4 Sm 0.08237 0.77831 0.86068 1.00000
  Sm5 Sm 0.27831 0.58237 0.86068 1.00000
  Sm6 Sm 0.91763 0.22169 0.13932 1.00000
  Sm7 Sm 0.77831 0.91763 0.69595 1.00000
  Sm8 Sm 0.22169 0.08237 0.30405 1.00000
  Ti1 Ti 0.75000 0.25000 0.50000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.75000 0.75000 0.00000 1.00000
  Pd2 Pd 0.25000 0.25000 0.00000 1.00000
  Pd3 Pd 0.34833 0.84833 0.19665 1.00000
  Pd4 Pd 0.65167 0.15167 0.80335 1.00000
  Pd5 Pd 0.15167 0.34833 0.50000 1.00000
  Pd6 Pd 0.84833 0.65167 0.50000 1.00000
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