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Sm2Dy(Ho2Tm)2

Alexandria ALEX

Alex-ID: agm037419087 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy(Ho2Tm)2
Alex-ID
agm037419087
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.43
ų
Cell a
9.4420
Å
Cell b
9.4420
Å
Cell c
9.4835
Å
α angle
64.75
°
β angle
64.75
°
γ angle
21.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy(Ho2Tm)2
Sm
2.00 · 22.2%
Dy
1.00 · 11.1%
Ho
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-41.3557
eV
Raw total energy
-41.3557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Sm3(DyHo2)2 Sm3(Ho2Tm)2 HoTm5 Sm2DyHo6

Computed at

2024-11-09 00:42:48.598880

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: agm037419087).

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 agm037419087
data_agm037419087
_cell_length_a     9.44205
_cell_length_b     9.44205
_cell_length_c     9.48351
_cell_angle_alpha  64.75319
_cell_angle_beta   64.75319
_cell_angle_gamma  21.76816
_cell_volume       282.42804
_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 0.66620 0.66620 0.00151 1.00000
  Sm2 Sm 0.33380 0.33380 0.99849 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.18566 0.18566 0.66478 1.00000
  Ho2 Ho 0.81434 0.81434 0.33522 1.00000
  Ho3 Ho 0.48090 0.48090 0.33569 1.00000
  Ho4 Ho 0.51910 0.51910 0.66431 1.00000
  Tm1 Tm 0.14740 0.14740 0.33639 1.00000
  Tm2 Tm 0.85260 0.85260 0.66361 1.00000
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