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TbBi2Sb2Pt7

Alexandria ALEX

Alex-ID: agm036339425 · Space group: I4/mmm (#139)

Basic Information

Formula
TbBi2Sb2Pt7
Alex-ID
agm036339425
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
267.26
ų
Cell a
16.3429
Å
Cell b
16.3429
Å
Cell c
16.3429
Å
α angle
165.67
°
β angle
165.67
°
γ angle
20.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBi2Sb2Pt7
Tb
1.00 · 8.3%
Bi
2.00 · 16.7%
Sb
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.5547
eV/atom
Corrected total energy
-69.9121
eV
Raw total energy
-69.9121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_8_spg139

Decomposition

BiSbPt2 TbPt3

Computed at

2025-01-25 03:13:28

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: agm036339425).

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 agm036339425
data_agm036339425
_cell_length_a     16.34295
_cell_length_b     16.34295
_cell_length_c     16.34295
_cell_angle_alpha  165.67304
_cell_angle_beta   165.67304
_cell_angle_gamma  20.31488
_cell_volume       267.25730
_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 0.00000 1.00000
  Bi1 Bi 0.21259 0.21259 0.00000 1.00000
  Bi2 Bi 0.78741 0.78741 0.00000 1.00000
  Sb1 Sb 0.38101 0.38101 0.00000 1.00000
  Sb2 Sb 0.61899 0.61899 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.70100 0.70100 0.00000 1.00000
  Pt3 Pt 0.29900 0.29900 0.00000 1.00000
  Pt4 Pt 0.56615 0.06615 0.50000 1.00000
  Pt5 Pt 0.06615 0.56615 0.50000 1.00000
  Pt6 Pt 0.93385 0.43385 0.50000 1.00000
  Pt7 Pt 0.43385 0.93385 0.50000 1.00000
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