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Ba8AcTl4

Alexandria ALEX

Alex-ID: agm097763147 · Space group: Pm (#6)

Basic Information

Formula
Ba8AcTl4
Alex-ID
agm097763147
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
627.41
ų
Cell a
4.4231
Å
Cell b
12.9591
Å
Cell c
12.2381
Å
α angle
63.43
°
β angle
89.99
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8AcTl4
Ba
8.00 · 61.5%
Ac
1.00 · 7.7%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-31.7933
eV
Raw total energy
-31.7933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.0941
Total magnetisation
0.3344
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

Ba2Tl Ac

Computed at

2025-06-02 10:51:15

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: agm097763147).

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 agm097763147
data_agm097763147
_cell_length_a     4.42307
_cell_length_b     12.95912
_cell_length_c     12.23811
_cell_angle_alpha  63.43317
_cell_angle_beta   89.98567
_cell_angle_gamma  89.84566
_cell_volume       627.40851
_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
  Ba1 Ba 0.84614 0.29998 0.01381 1.00000
  Ba2 Ba 0.34345 0.62241 0.31953 1.00000
  Ba3 Ba 0.34253 0.61956 0.75316 1.00000
  Ba4 Ba 0.34950 0.00231 0.63531 1.00000
  Ba5 Ba 0.84876 0.87597 0.40127 1.00000
  Ba6 Ba 0.84610 0.31255 0.35521 1.00000
  Ba7 Ba 0.34579 0.30754 0.68934 1.00000
  Ba8 Ba 0.84419 0.74361 0.98451 1.00000
  Ac1 Ac 0.34887 0.99403 0.07158 1.00000
  Tl1 Tl 0.84872 0.06395 0.83274 1.00000
  Tl2 Tl 0.34508 0.48419 0.09712 1.00000
  Tl3 Tl 0.84346 0.54837 0.57024 1.00000
  Tl4 Tl 0.34740 0.12554 0.27618 1.00000
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