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Tb2(TmBi)3

Alexandria ALEX

Alex-ID: agm009130488 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tb2(TmBi)3
Alex-ID
agm009130488
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
457.93
ų
Cell a
9.1423
Å
Cell b
9.1423
Å
Cell c
6.3264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(TmBi)3
Tb
4.00 · 25.0%
Tm
6.00 · 37.5%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.6390
eV/atom
Corrected total energy
-78.8678
eV
Raw total energy
-78.8678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
15.3579
Total magnetisation
0.5991
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Tm5Bi3 Tb5Bi3

Computed at

2024-05-15 19:21:21.550636

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: agm009130488).

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 agm009130488
data_agm009130488
_cell_length_a     9.14231
_cell_length_b     9.14231
_cell_length_c     6.32644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       457.93277
_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 0.66667 0.33333 0.00000 1.00000
  Tb2 Tb 0.33333 0.66667 0.50000 1.00000
  Tb3 Tb 0.33333 0.66667 0.00000 1.00000
  Tb4 Tb 0.66667 0.33333 0.50000 1.00000
  Tm1 Tm 0.24125 0.24125 0.75000 1.00000
  Tm2 Tm 0.00000 0.75875 0.75000 1.00000
  Tm3 Tm 0.75875 0.00000 0.75000 1.00000
  Tm4 Tm 0.75875 0.75875 0.25000 1.00000
  Tm5 Tm 0.00000 0.24125 0.25000 1.00000
  Tm6 Tm 0.24125 0.00000 0.25000 1.00000
  Bi1 Bi 0.61270 0.61270 0.75000 1.00000
  Bi2 Bi 0.00000 0.38730 0.75000 1.00000
  Bi3 Bi 0.38730 0.00000 0.75000 1.00000
  Bi4 Bi 0.38730 0.38730 0.25000 1.00000
  Bi5 Bi 0.00000 0.61270 0.25000 1.00000
  Bi6 Bi 0.61270 0.00000 0.25000 1.00000
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