Navigation

HEAS Data Platform · Materials Science Database

TbDy2PaSb4

Alexandria ALEX

Alex-ID: agm004844166 · Space group: P2/m (#10)

Basic Information

Formula
TbDy2PaSb4
Alex-ID
agm004844166
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.12
ų
Cell a
4.3795
Å
Cell b
7.5940
Å
Cell c
7.5882
Å
α angle
109.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2PaSb4
Tb
1.00 · 12.5%
Dy
2.00 · 25.0%
Pa
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.9617
eV/atom
Corrected total energy
-47.5215
eV
Raw total energy
-47.5215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
6.5307
Total magnetisation
0.8722
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pa3Sb4 TbDy3Sb4 Pa3Sb Tb3DySb4

Computed at

2023-01-28 22:24:17.263178

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: agm004844166).

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 agm004844166
data_agm004844166
_cell_length_a     4.37950
_cell_length_b     7.59400
_cell_length_c     7.58817
_cell_angle_alpha  109.34565
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.11751
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.25163 0.24996 1.00000
  Sb2 Sb 0.50000 0.74837 0.75004 1.00000
  Sb3 Sb 0.00000 0.25011 0.74920 1.00000
  Sb4 Sb 0.00000 0.74989 0.25080 1.00000
Get direct link