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Sm2Y2ThRh2

Alexandria ALEX

Alex-ID: agm017695294 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y2ThRh2
Alex-ID
agm017695294
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.69
ų
Cell a
6.4597
Å
Cell b
6.4597
Å
Cell c
9.0437
Å
α angle
63.93
°
β angle
116.07
°
γ angle
145.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y2ThRh2
Sm
2.00 · 28.6%
Y
2.00 · 28.6%
Th
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.5540
eV/atom
Corrected total energy
-48.3762
eV
Raw total energy
-48.3762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
9.9519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Y5Rh2 Sm3Rh Sm ThRh

Computed at

2025-04-19 12:38:19

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: agm017695294).

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 agm017695294
data_agm017695294
_cell_length_a     6.45972
_cell_length_b     6.45972
_cell_length_c     9.04365
_cell_angle_alpha  63.92795
_cell_angle_beta   116.07205
_cell_angle_gamma  145.51705
_cell_volume       189.68748
_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 0.34006 0.65994 0.19051 1.00000
  Sm2 Sm 0.65994 0.34006 0.80949 1.00000
  Y1 Y 0.11961 0.88039 0.44148 1.00000
  Y2 Y 0.88039 0.11961 0.55852 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66154 0.33846 0.22526 1.00000
  Rh2 Rh 0.33846 0.66154 0.77474 1.00000
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