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DyTh2Bi2Sb

Alexandria ALEX

Alex-ID: agm051425035 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
DyTh2Bi2Sb
Alex-ID
agm051425035
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
196.91
ų
Cell a
4.5195
Å
Cell b
4.5195
Å
Cell c
11.1320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTh2Bi2Sb
Dy
1.00 · 16.7%
Th
2.00 · 33.3%
Bi
2.00 · 33.3%
Sb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.7801
eV/atom
Corrected total energy
-36.0134
eV
Raw total energy
-36.0134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
3.0052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Th2BiSb Th5BiSb4 Dy3ThBi4

Computed at

2024-11-13 14:03:26.881131

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: agm051425035).

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 agm051425035
data_agm051425035
_cell_length_a     4.51945
_cell_length_b     4.51945
_cell_length_c     11.13196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       196.91301
_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 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.33333 0.66667 0.16060 1.00000
  Th2 Th 0.66667 0.33333 0.83940 1.00000
  Bi1 Bi 0.33333 0.66667 0.66117 1.00000
  Bi2 Bi 0.66667 0.33333 0.33883 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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