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Sm2Ga5PdRh2

Alexandria ALEX

Alex-ID: agm005141010 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2Ga5PdRh2
Alex-ID
agm005141010
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
371.65
ų
Cell a
3.9654
Å
Cell b
9.6811
Å
Cell c
9.6811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ga5PdRh2
Sm
4.00 · 20.0%
Ga
10.00 · 50.0%
Pd
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
-0.6167
eV/atom
Corrected total energy
-101.3137
eV
Raw total energy
-101.3137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sm2Ga5Pd3 Sm2Ga5Rh3

Computed at

2022-07-14 19:49:17.825123

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: agm005141010).

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 agm005141010
data_agm005141010
_cell_length_a     3.96543
_cell_length_b     9.68110
_cell_length_c     9.68110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.65460
_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 0.00000 0.68397 0.18397 1.00000
  Sm2 Sm 0.00000 0.31603 0.81603 1.00000
  Sm3 Sm 0.00000 0.18397 0.31603 1.00000
  Sm4 Sm 0.00000 0.81603 0.68397 1.00000
  Ga1 Ga 0.50000 0.19801 0.05406 1.00000
  Ga2 Ga 0.50000 0.80199 0.94594 1.00000
  Ga3 Ga 0.50000 0.05406 0.80199 1.00000
  Ga4 Ga 0.50000 0.69801 0.44594 1.00000
  Ga5 Ga 0.50000 0.94594 0.19801 1.00000
  Ga6 Ga 0.50000 0.30199 0.55406 1.00000
  Ga7 Ga 0.50000 0.55406 0.69801 1.00000
  Ga8 Ga 0.50000 0.44594 0.30199 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.11464 0.61464 1.00000
  Rh2 Rh 0.00000 0.88536 0.38536 1.00000
  Rh3 Rh 0.00000 0.61464 0.88536 1.00000
  Rh4 Rh 0.00000 0.38536 0.11464 1.00000
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