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Sm2Er3TmRh6

Alexandria ALEX

Alex-ID: agm044177142 · Space group: Immm (#71)

Basic Information

Formula
Sm2Er3TmRh6
Alex-ID
agm044177142
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
241.62
ų
Cell a
8.3904
Å
Cell b
8.3904
Å
Cell c
8.3904
Å
α angle
146.48
°
β angle
131.62
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er3TmRh6
Sm
2.00 · 16.7%
Er
3.00 · 25.0%
Tm
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.8618
eV/atom
Corrected total energy
-82.0574
eV
Raw total energy
-82.0574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
6.4337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Er5TmRh6 Er2TmRh3 SmRh

Computed at

2025-02-06 11:08:12

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: agm044177142).

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 agm044177142
data_agm044177142
_cell_length_a     8.39036
_cell_length_b     8.39036
_cell_length_c     8.39036
_cell_angle_alpha  146.47514
_cell_angle_beta   131.62319
_cell_angle_gamma  60.14049
_cell_volume       241.61970
_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 0.33295 0.33295 0.00000 1.00000
  Sm2 Sm 0.66705 0.66705 0.00000 1.00000
  Er1 Er 0.16473 0.66473 0.50000 1.00000
  Er2 Er 0.83527 0.33527 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.91738 0.16410 0.75328 1.00000
  Rh2 Rh 0.75595 0.50000 0.25595 1.00000
  Rh3 Rh 0.08262 0.83590 0.24672 1.00000
  Rh4 Rh 0.58918 0.83590 0.75328 1.00000
  Rh5 Rh 0.24405 0.50000 0.74405 1.00000
  Rh6 Rh 0.41082 0.16410 0.24672 1.00000
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