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Sm2Er2ThRh2

Alexandria ALEX

Alex-ID: agm017161763 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2Er2ThRh2
Alex-ID
agm017161763
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.51
ų
Cell a
6.4388
Å
Cell b
6.4388
Å
Cell c
8.9788
Å
α angle
63.45
°
β angle
116.55
°
γ angle
145.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er2ThRh2
Sm
2.00 · 28.6%
Er
2.00 · 28.6%
Th
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.5725
eV/atom
Corrected total energy
-44.7058
eV
Raw total energy
-44.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
9.4516
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Er5Rh3 Th7Rh3 Sm ThRh

Computed at

2025-05-28 00:17:12

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: agm017161763).

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 agm017161763
data_agm017161763
_cell_length_a     6.43883
_cell_length_b     6.43883
_cell_length_c     8.97879
_cell_angle_alpha  63.45229
_cell_angle_beta   116.54771
_cell_angle_gamma  145.46023
_cell_volume       186.51121
_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 0.34251 0.65749 0.19270 1.00000
  Sm2 Sm 0.65749 0.34251 0.80730 1.00000
  Er1 Er 0.12084 0.87916 0.44297 1.00000
  Er2 Er 0.87916 0.12084 0.55703 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66168 0.33832 0.23182 1.00000
  Rh2 Rh 0.33832 0.66168 0.76818 1.00000
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