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Sm2Ho3ErRh6

Alexandria ALEX

Alex-ID: agm032802913 · Space group: Immm (#71)

Basic Information

Formula
Sm2Ho3ErRh6
Alex-ID
agm032802913
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.84
ų
Cell a
8.4168
Å
Cell b
8.4168
Å
Cell c
8.4168
Å
α angle
146.48
°
β angle
131.64
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho3ErRh6
Sm
2.00 · 16.7%
Ho
3.00 · 25.0%
Er
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.8432
eV/atom
Corrected total energy
-81.9728
eV
Raw total energy
-81.9728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
6.5300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Ho2ErRh3 SmHo2Rh3 SmRh

Computed at

2025-02-06 11:06:00

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: agm032802913).

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 agm032802913
data_agm032802913
_cell_length_a     8.41680
_cell_length_b     8.41680
_cell_length_c     8.41680
_cell_angle_alpha  146.47670
_cell_angle_beta   131.64011
_cell_angle_gamma  60.12490
_cell_volume       243.83951
_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 0.33301 0.33301 0.00000 1.00000
  Sm2 Sm 0.66699 0.66699 0.00000 1.00000
  Ho1 Ho 0.16510 0.66510 0.50000 1.00000
  Ho2 Ho 0.83490 0.33490 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.91725 0.16440 0.75285 1.00000
  Rh2 Rh 0.75528 0.50000 0.25528 1.00000
  Rh3 Rh 0.08275 0.83560 0.24715 1.00000
  Rh4 Rh 0.58845 0.83560 0.75285 1.00000
  Rh5 Rh 0.24472 0.50000 0.74472 1.00000
  Rh6 Rh 0.41155 0.16440 0.24715 1.00000
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