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SmTh2(InPd)3

Alexandria ALEX

Alex-ID: agm033006943 · Space group: Amm2 (#38)

Basic Information

Formula
SmTh2(InPd)3
Alex-ID
agm033006943
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
210.80
ų
Cell a
7.7291
Å
Cell b
7.7291
Å
Cell c
4.0847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh2(InPd)3
Sm
1.00 · 11.1%
Th
2.00 · 22.2%
In
3.00 · 33.3%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7554
eV/atom
Corrected total energy
-50.2547
eV
Raw total energy
-50.2547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0878
eV
DOS at Fermi level
5.0239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

SmTh2(InPd)3

Computed at

2024-12-29 20:03:53

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: agm033006943).

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 agm033006943
data_agm033006943
_cell_length_a     7.72905
_cell_length_b     7.72905
_cell_length_c     4.08474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.24318
_cell_volume       210.80357
_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 0.40986 0.40986 0.00000 1.00000
  Th1 Th 0.00098 0.58784 0.00000 1.00000
  Th2 Th 0.58784 0.00098 0.00000 1.00000
  In1 In 0.74169 0.74169 0.50000 1.00000
  In2 In 0.00771 0.25150 0.50000 1.00000
  In3 In 0.25150 0.00771 0.50000 1.00000
  Pd1 Pd 0.33205 0.67570 0.50000 1.00000
  Pd2 Pd 0.67570 0.33205 0.50000 1.00000
  Pd3 Pd 0.99193 0.99193 0.00000 1.00000
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