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DyY(ThSb2)2

Alexandria ALEX

Alex-ID: agm034390695 · Space group: Imma (#74)

Basic Information

Formula
DyY(ThSb2)2
Alex-ID
agm034390695
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
497.51
ų
Cell a
8.8941
Å
Cell b
8.8941
Å
Cell c
8.8941
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY(ThSb2)2
Dy
2.00 · 12.5%
Y
2.00 · 12.5%
Th
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.0303
eV/atom
Corrected total energy
-101.2873
eV
Raw total energy
-101.2873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.3351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Y2ThSb3 Dy2ThSb3 ThSb

Computed at

2025-01-07 06:06:58

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: agm034390695).

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 agm034390695
data_agm034390695
_cell_length_a     8.89412
_cell_length_b     8.89412
_cell_length_c     8.89412
_cell_angle_alpha  119.99519
_cell_angle_beta   120.00346
_cell_angle_gamma  90.00117
_cell_volume       497.50620
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.75866 0.25302 0.50563 1.00000
  Sb2 Sb 0.24739 0.25302 0.99437 1.00000
  Sb3 Sb 0.75261 0.74698 0.00563 1.00000
  Sb4 Sb 0.24134 0.74698 0.49437 1.00000
  Sb5 Sb 0.24717 0.25320 0.50604 1.00000
  Sb6 Sb 0.24717 0.74113 0.99396 1.00000
  Sb7 Sb 0.75283 0.25887 0.00604 1.00000
  Sb8 Sb 0.75283 0.74680 0.49396 1.00000
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