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TbSbAs

Alexandria ALEX

Alex-ID: agm005693480 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
TbSbAs
Alex-ID
agm005693480
Elements
3
Sites
6
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
156.81
ų
Cell a
4.3874
Å
Cell b
4.3874
Å
Cell c
8.1567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSbAs
Tb
2.00 · 33.3%
Sb
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2641
eV/atom
Formation energy
-0.7631
eV/atom
Corrected total energy
-31.3869
eV
Raw total energy
-31.3869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
1.5322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_558_spg67

Decomposition

Sb TbAs

Computed at

2023-06-19 07:58:57.324387

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: agm005693480).

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 agm005693480
data_agm005693480
_cell_length_a     4.38739
_cell_length_b     4.38739
_cell_length_c     8.15672
_cell_angle_alpha  90.00436
_cell_angle_beta   90.00436
_cell_angle_gamma  92.90028
_cell_volume       156.80915
_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 0.75008 0.75008 0.66755 1.00000
  Tb2 Tb 0.24992 0.24992 0.33245 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  As1 As 0.74992 0.74992 0.31632 1.00000
  As2 As 0.25008 0.25008 0.68368 1.00000
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