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Tb3Pr2DySb6

Alexandria ALEX

Alex-ID: agm044484911 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr2DySb6
Alex-ID
agm044484911
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.47
ų
Cell a
7.7142
Å
Cell b
7.7142
Å
Cell c
7.7099
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr2DySb6
Tb
3.00 · 25.0%
Pr
2.00 · 16.7%
Dy
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.1528
eV/atom
Corrected total energy
-66.6364
eV
Raw total energy
-66.6364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3062
eV
DOS at Fermi level
2.1846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Tb3DySb4 PrSb

Computed at

2025-03-02 02:27:10

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: agm044484911).

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 agm044484911
data_agm044484911
_cell_length_a     7.71422
_cell_length_b     7.71422
_cell_length_c     7.70988
_cell_angle_alpha  80.39252
_cell_angle_beta   99.60748
_cell_angle_gamma  59.98209
_cell_volume       374.47084
_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 0.16921 0.16921 0.00000 1.00000
  Tb2 Tb 0.83079 0.83079 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.33417 0.33417 0.50000 1.00000
  Pr2 Pr 0.66583 0.66583 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.41223 0.91515 0.75538 1.00000
  Sb2 Sb 0.24089 0.75911 0.24216 1.00000
  Sb3 Sb 0.58777 0.08485 0.24462 1.00000
  Sb4 Sb 0.08485 0.58777 0.75538 1.00000
  Sb5 Sb 0.75911 0.24089 0.75784 1.00000
  Sb6 Sb 0.91515 0.41223 0.24462 1.00000
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