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Sm3HoRh

Alexandria ALEX

Alex-ID: agm003731376 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Sm3HoRh
Alex-ID
agm003731376
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
316.45
ų
Cell a
6.2416
Å
Cell b
6.5922
Å
Cell c
7.6907
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HoRh
Sm
6.00 · 60.0%
Ho
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
-0.2436
eV/atom
Corrected total energy
-54.6372
eV
Raw total energy
-54.6372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6175
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC3_5980_spg31

Decomposition

Ho5Rh3 Sm3Rh Sm

Computed at

2022-04-17 04:36:53.052408

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: agm003731376).

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 agm003731376
data_agm003731376
_cell_length_a     6.24164
_cell_length_b     6.59223
_cell_length_c     7.69074
_cell_angle_alpha  90.00521
_cell_angle_beta   90.00141
_cell_angle_gamma  90.00174
_cell_volume       316.44545
_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 0.41956 0.32653 0.20077 1.00000
  Sm2 Sm 0.42505 0.86501 0.94917 1.00000
  Sm3 Sm 0.92502 0.48778 0.44920 1.00000
  Sm4 Sm 0.91963 0.02625 0.70067 1.00000
  Sm5 Sm 0.92497 0.48778 0.95241 1.00000
  Sm6 Sm 0.42487 0.86500 0.45237 1.00000
  Ho1 Ho 0.43244 0.33267 0.70078 1.00000
  Ho2 Ho 0.93236 0.02011 0.20067 1.00000
  Rh1 Rh 0.17620 0.67083 0.70084 1.00000
  Rh2 Rh 0.67614 0.68192 0.20083 1.00000
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