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Tb3Sb2As

Alexandria ALEX

Alex-ID: agm005653093 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3Sb2As
Alex-ID
agm005653093
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.90
ų
Cell a
4.3222
Å
Cell b
4.3222
Å
Cell c
9.6452
Å
α angle
102.95
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sb2As
Tb
3.00 · 50.0%
Sb
2.00 · 33.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-1.2497
eV/atom
Corrected total energy
-34.2894
eV
Raw total energy
-34.2893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
0.7501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

TbSb TbAs

Computed at

2023-08-07 04:48:10.885868

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: agm005653093).

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 agm005653093
data_agm005653093
_cell_length_a     4.32220
_cell_length_b     4.32219
_cell_length_c     9.64517
_cell_angle_alpha  102.94747
_cell_angle_beta   102.94753
_cell_angle_gamma  90.00034
_cell_volume       170.89981
_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 0.93409 0.93592 0.87396 1.00000
  Tb2 Tb 0.27511 0.27642 0.55563 1.00000
  Tb3 Tb 0.59345 0.59475 0.19229 1.00000
  Sb1 Sb 0.10269 0.10397 0.21076 1.00000
  Sb2 Sb 0.76589 0.76718 0.53715 1.00000
  As1 As 0.43413 0.43589 0.87396 1.00000
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