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SmEr2Rh3

Alexandria ALEX

Alex-ID: agm032127726 · Space group: C2/m (#12)

Basic Information

Formula
SmEr2Rh3
Alex-ID
agm032127726
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.23
ų
Cell a
7.6573
Å
Cell b
7.6573
Å
Cell c
8.4224
Å
α angle
56.89
°
β angle
123.11
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr2Rh3
Sm
2.00 · 16.7%
Er
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.8617
eV/atom
Corrected total energy
-82.1479
eV
Raw total energy
-82.1478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
4.9938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

SmEr2Rh3

Computed at

2025-01-06 22:19:16

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: agm032127726).

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 agm032127726
data_agm032127726
_cell_length_a     7.65728
_cell_length_b     7.65728
_cell_length_c     8.42238
_cell_angle_alpha  56.88726
_cell_angle_beta   123.11274
_cell_angle_gamma  143.13364
_cell_volume       242.22703
_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 0.33402 0.66598 0.49946 1.00000
  Sm2 Sm 0.66598 0.33402 0.50054 1.00000
  Er1 Er 0.16615 0.83385 0.99816 1.00000
  Er2 Er 0.83385 0.16615 0.00184 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.41508 0.58492 0.24512 1.00000
  Rh2 Rh 0.25095 0.74905 0.75830 1.00000
  Rh3 Rh 0.58492 0.41508 0.75488 1.00000
  Rh4 Rh 0.07864 0.92136 0.24212 1.00000
  Rh5 Rh 0.74905 0.25095 0.24170 1.00000
  Rh6 Rh 0.92136 0.07864 0.75788 1.00000
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