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Sm3DyHoTm

Alexandria ALEX

Alex-ID: agm024123883 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3DyHoTm
Alex-ID
agm024123883
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
385.72
ų
Cell a
9.4562
Å
Cell b
9.4562
Å
Cell c
11.5817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyHoTm
Sm
6.00 · 50.0%
Dy
2.00 · 16.7%
Ho
2.00 · 16.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-55.6680
eV
Raw total energy
-55.6680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
11.8865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_985_spg11

Decomposition

SmDy5 Sm3(DyHo2)2 HoTm5 Sm4DyHo

Computed at

2025-03-07 13:22:01

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: agm024123883).

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 agm024123883
data_agm024123883
_cell_length_a     9.45619
_cell_length_b     9.45619
_cell_length_c     11.58173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.13307
_cell_volume       385.72382
_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 0.83421 0.16579 0.49835 1.00000
  Sm2 Sm 0.16579 0.83421 0.50165 1.00000
  Sm3 Sm 0.16579 0.83421 0.99835 1.00000
  Sm4 Sm 0.83421 0.16579 0.00165 1.00000
  Sm5 Sm 0.38935 0.61065 0.75000 1.00000
  Sm6 Sm 0.61065 0.38935 0.25000 1.00000
  Dy1 Dy 0.05512 0.94488 0.75000 1.00000
  Dy2 Dy 0.94488 0.05512 0.25000 1.00000
  Ho1 Ho 0.72121 0.27879 0.75000 1.00000
  Ho2 Ho 0.27879 0.72121 0.25000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
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