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SmDy(TmSb2)2

Alexandria ALEX

Alex-ID: agm004843382 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
SmDy(TmSb2)2
Alex-ID
agm004843382
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.26
ų
Cell a
4.3869
Å
Cell b
7.5889
Å
Cell c
7.5914
Å
α angle
70.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(TmSb2)2
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
Tm
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.1075
eV/atom
Corrected total energy
-43.6197
eV
Raw total energy
-43.6197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
1.1121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sm3DySb4 DyTm3Sb4

Computed at

2023-01-28 21:27:25.511393

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: agm004843382).

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 agm004843382
data_agm004843382
_cell_length_a     4.38695
_cell_length_b     7.58893
_cell_length_c     7.59135
_cell_angle_alpha  70.51629
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00001
_cell_volume       238.26079
_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 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.75715 0.74504 1.00000
  Sb2 Sb 1.00000 0.24285 0.25496 1.00000
  Sb3 Sb 0.50000 0.75530 0.25073 1.00000
  Sb4 Sb 0.50000 0.24470 0.74926 1.00000
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