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Sm2Er(ThRh)2

Alexandria ALEX

Alex-ID: agm017169499 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Er(ThRh)2
Alex-ID
agm017169499
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.51
ų
Cell a
6.3397
Å
Cell b
6.3397
Å
Cell c
9.1658
Å
α angle
67.56
°
β angle
112.44
°
γ angle
145.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er(ThRh)2
Sm
2.00 · 28.6%
Er
1.00 · 14.3%
Th
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.5280
eV/atom
Corrected total energy
-47.2537
eV
Raw total energy
-47.2537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

Er5Rh3 Th7Rh3 Sm ThRh

Computed at

2025-05-28 00:32:05

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: agm017169499).

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 agm017169499
data_agm017169499
_cell_length_a     6.33966
_cell_length_b     6.33966
_cell_length_c     9.16576
_cell_angle_alpha  67.55507
_cell_angle_beta   112.44493
_cell_angle_gamma  145.65568
_cell_volume       190.51380
_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 0.11229 0.88771 0.92618 1.00000
  Sm2 Sm 0.88771 0.11229 0.07382 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.32707 0.67293 0.67722 1.00000
  Th2 Th 0.67293 0.32707 0.32278 1.00000
  Rh1 Rh 0.67561 0.32439 0.73161 1.00000
  Rh2 Rh 0.32439 0.67561 0.26839 1.00000
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