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Tb3Sb2P

Alexandria ALEX

Alex-ID: agm005759847 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3Sb2P
Alex-ID
agm005759847
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.90
ų
Cell a
9.5609
Å
Cell b
9.5609
Å
Cell c
9.5609
Å
α angle
154.07
°
β angle
154.07
°
γ angle
37.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sb2P
Tb
3.00 · 50.0%
Sb
2.00 · 33.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-1.2435
eV/atom
Corrected total energy
-35.0124
eV
Raw total energy
-35.0124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
0.9868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

TbSb TbP

Computed at

2023-09-03 04:20:31.824919

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: agm005759847).

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 agm005759847
data_agm005759847
_cell_length_a     9.56086
_cell_length_b     9.56086
_cell_length_c     9.56086
_cell_angle_alpha  154.06798
_cell_angle_beta   154.06798
_cell_angle_gamma  37.00080
_cell_volume       166.89649
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.84442 0.84442 0.00000 1.00000
  Tb3 Tb 0.15558 0.15558 0.00000 1.00000
  Sb1 Sb 0.66916 0.66916 0.00000 1.00000
  Sb2 Sb 0.33084 0.33084 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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