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SmGaRhN

Alexandria ALEX

Alex-ID: agm005209690 · Space group: P4/nmm (#129)

Basic Information

Formula
SmGaRhN
Alex-ID
agm005209690
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
134.24
ų
Cell a
3.8689
Å
Cell b
3.8689
Å
Cell c
8.9680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGaRhN
Sm
2.00 · 25.0%
Ga
2.00 · 25.0%
Rh
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
-0.9340
eV/atom
Corrected total energy
-53.5858
eV
Raw total energy
-53.5858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0957
eV
DOS at Fermi level
2.8064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

SmN GaRh

Computed at

2022-07-10 15:25:35.613816

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: agm005209690).

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 agm005209690
data_agm005209690
_cell_length_a     3.86893
_cell_length_b     3.86893
_cell_length_c     8.96798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.23861
_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 0.50000 0.86044 1.00000
  Sm2 Sm 0.50000 0.00000 0.13956 1.00000
  Ga1 Ga 0.00000 0.50000 0.33115 1.00000
  Ga2 Ga 0.50000 0.00000 0.66885 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.88525 1.00000
  N2 N 0.00000 0.50000 0.11475 1.00000
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