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TbHo2BiSb2

Alexandria ALEX

Alex-ID: agm065407539 · Space group: P-3m1 (#164)

Basic Information

Formula
TbHo2BiSb2
Alex-ID
agm065407539
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
181.74
ų
Cell a
4.4030
Å
Cell b
4.4030
Å
Cell c
10.8253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2BiSb2
Tb
1.00 · 16.7%
Ho
2.00 · 33.3%
Bi
1.00 · 16.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.0315
eV/atom
Corrected total energy
-32.1043
eV
Raw total energy
-32.1043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1742
eV
DOS at Fermi level
1.2459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

TbHo3Sb4 TbHo3Bi4 Tb3HoBi4

Computed at

2025-02-03 01:59:34

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: agm065407539).

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 agm065407539
data_agm065407539
_cell_length_a     4.40298
_cell_length_b     4.40298
_cell_length_c     10.82526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.74475
_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 0.50000 1.00000
  Ho1 Ho 0.33333 0.66667 0.17147 1.00000
  Ho2 Ho 0.66667 0.33333 0.82853 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33333 0.66667 0.66664 1.00000
  Sb2 Sb 0.66667 0.33333 0.33336 1.00000
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