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AcTlBi3

Alexandria ALEX

Alex-ID: agm005887201 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcTlBi3
Alex-ID
agm005887201
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
358.31
ų
Cell a
5.5037
Å
Cell b
6.5755
Å
Cell c
10.2594
Å
α angle
90.00
°
β angle
105.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTlBi3
Ac
2.00 · 20.0%
Tl
2.00 · 20.0%
Bi
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.2849
eV/atom
Corrected total energy
-39.0841
eV
Raw total energy
-39.0841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.0861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4849_spg11

Decomposition

AcBi3 Tl2Bi AcBi

Computed at

2023-07-06 03:11:57.944455

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: agm005887201).

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 agm005887201
data_agm005887201
_cell_length_a     5.50374
_cell_length_b     6.57551
_cell_length_c     10.25945
_cell_angle_alpha  90.00000
_cell_angle_beta   105.19256
_cell_angle_gamma  90.00000
_cell_volume       358.31214
_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
  Ac1 Ac 0.82622 0.75000 0.65286 1.00000
  Ac2 Ac 0.17378 0.25000 0.34714 1.00000
  Tl1 Tl 0.37272 0.25000 0.75576 1.00000
  Tl2 Tl 0.62728 0.75000 0.24424 1.00000
  Bi1 Bi 0.55490 0.25000 0.10963 1.00000
  Bi2 Bi 0.77571 0.25000 0.55633 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.44510 0.75000 0.89037 1.00000
  Bi5 Bi 0.22429 0.75000 0.44367 1.00000
  Bi6 Bi 0.00000 0.50000 0.00000 1.00000
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