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Ca3Tb5Bi8

Alexandria ALEX

Alex-ID: agm009036610 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Tb5Bi8
Alex-ID
agm009036610
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
530.04
ų
Cell a
9.1580
Å
Cell b
9.1580
Å
Cell c
9.1580
Å
α angle
58.95
°
β angle
58.95
°
γ angle
58.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tb5Bi8
Ca
3.00 · 18.8%
Tb
5.00 · 31.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.7776
eV/atom
Corrected total energy
-72.6566
eV
Raw total energy
-72.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Ca11Bi10 TbBi CaBi2

Computed at

2024-03-10 04:24:39.995001

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: agm009036610).

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 agm009036610
data_agm009036610
_cell_length_a     9.15799
_cell_length_b     9.15799
_cell_length_c     9.15799
_cell_angle_alpha  58.94524
_cell_angle_beta   58.94524
_cell_angle_gamma  58.94524
_cell_volume       530.03574
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Tb5 Tb 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.74421 0.25008 0.25008 1.00000
  Bi2 Bi 0.25008 0.74421 0.25008 1.00000
  Bi3 Bi 0.25008 0.25008 0.74421 1.00000
  Bi4 Bi 0.74645 0.74645 0.74645 1.00000
  Bi5 Bi 0.25579 0.74992 0.74992 1.00000
  Bi6 Bi 0.74992 0.25579 0.74992 1.00000
  Bi7 Bi 0.74992 0.74992 0.25579 1.00000
  Bi8 Bi 0.25355 0.25355 0.25355 1.00000
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