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Sm3GeAs2Rh9

Alexandria ALEX

Alex-ID: agm004672012 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Sm3GeAs2Rh9
Alex-ID
agm004672012
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
302.18
ų
Cell a
6.3208
Å
Cell b
6.3208
Å
Cell c
8.7336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3GeAs2Rh9
Sm
3.00 · 20.0%
Ge
1.00 · 6.7%
As
2.00 · 13.3%
Rh
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2776
eV/atom
Formation energy
-0.4613
eV/atom
Corrected total energy
-101.1693
eV
Raw total energy
-101.1693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0437
eV
DOS at Fermi level
2.8995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_89_spg164

Decomposition

Sm6Ge19Rh30 Sm7As12Rh17 SmRh3 Sm6As13Rh20

Computed at

2022-07-01 04:36:45.759387

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: agm004672012).

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 agm004672012
data_agm004672012
_cell_length_a     6.32076
_cell_length_b     6.32076
_cell_length_c     8.73357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       302.17659
_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 0.33333 0.66667 0.70945 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.66667 0.33333 0.29055 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  As1 As 0.33333 0.66667 0.17830 1.00000
  As2 As 0.66667 0.33333 0.82170 1.00000
  Rh1 Rh 0.85775 0.14225 0.71685 1.00000
  Rh2 Rh 0.85775 0.71550 0.71685 1.00000
  Rh3 Rh 0.28450 0.14225 0.71685 1.00000
  Rh4 Rh 0.71550 0.85775 0.28315 1.00000
  Rh5 Rh 0.14225 0.28450 0.28315 1.00000
  Rh6 Rh 0.14225 0.85775 0.28315 1.00000
  Rh7 Rh 0.50000 0.00000 0.00000 1.00000
  Rh8 Rh 0.00000 0.50000 0.00000 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
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