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Sm2GaNi2Rh5

Alexandria ALEX

Alex-ID: agm005140102 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2GaNi2Rh5
Alex-ID
agm005140102
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
328.73
ų
Cell a
3.8123
Å
Cell b
9.2860
Å
Cell c
9.2860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GaNi2Rh5
Sm
4.00 · 20.0%
Ga
2.00 · 10.0%
Ni
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.4848
eV/atom
Corrected total energy
-131.2992
eV
Raw total energy
-131.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
17.0972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

SmNi5 Ga5NiRh6 SmRh2 Ni

Computed at

2022-07-15 02:01:14.512815

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: agm005140102).

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 agm005140102
data_agm005140102
_cell_length_a     3.81227
_cell_length_b     9.28601
_cell_length_c     9.28601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.73232
_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 0.67495 0.17495 1.00000
  Sm2 Sm 0.00000 0.32505 0.82505 1.00000
  Sm3 Sm 0.00000 0.17495 0.32505 1.00000
  Sm4 Sm 0.00000 0.82505 0.67495 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.12355 0.62355 1.00000
  Ni2 Ni 0.00000 0.87645 0.37645 1.00000
  Ni3 Ni 0.00000 0.62355 0.87645 1.00000
  Ni4 Ni 0.00000 0.37645 0.12355 1.00000
  Rh1 Rh 0.50000 0.20408 0.06577 1.00000
  Rh2 Rh 0.50000 0.79592 0.93423 1.00000
  Rh3 Rh 0.50000 0.06577 0.79592 1.00000
  Rh4 Rh 0.50000 0.70408 0.43423 1.00000
  Rh5 Rh 0.50000 0.93423 0.20408 1.00000
  Rh6 Rh 0.50000 0.29592 0.56577 1.00000
  Rh7 Rh 0.50000 0.56577 0.70408 1.00000
  Rh8 Rh 0.50000 0.43423 0.29592 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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