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Ac12Tl2Ga5

Alexandria ALEX

Alex-ID: agm003370585 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Tl2Ga5
Alex-ID
agm003370585
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
740.27
ų
Cell a
7.8403
Å
Cell b
9.9420
Å
Cell c
10.6416
Å
α angle
102.67
°
β angle
90.00
°
γ angle
113.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Tl2Ga5
Ac
12.00 · 63.2%
Tl
2.00 · 10.5%
Ga
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.1641
eV/atom
Corrected total energy
-72.2979
eV
Raw total energy
-72.2979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2982
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ac5Ga3 Ac5TlGa2 Ac

Computed at

2022-02-06 21:44:28.907440

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: agm003370585).

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 agm003370585
data_agm003370585
_cell_length_a     7.84029
_cell_length_b     9.94197
_cell_length_c     10.64161
_cell_angle_alpha  102.66617
_cell_angle_beta   90.00000
_cell_angle_gamma  113.22248
_cell_volume       740.26956
_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 0.94312 0.88623 0.19149 1.00000
  Ac2 Ac 0.07538 0.62983 0.88427 1.00000
  Ac3 Ac 0.55445 0.62983 0.88427 1.00000
  Ac4 Ac 0.09804 0.70118 0.43959 1.00000
  Ac5 Ac 0.60314 0.70118 0.43959 1.00000
  Ac6 Ac 0.49098 0.98196 0.70900 1.00000
  Ac7 Ac 0.50902 0.01804 0.29100 1.00000
  Ac8 Ac 0.90196 0.29882 0.56041 1.00000
  Ac9 Ac 0.39686 0.29882 0.56041 1.00000
  Ac10 Ac 0.92462 0.37017 0.11573 1.00000
  Ac11 Ac 0.44555 0.37017 0.11573 1.00000
  Ac12 Ac 0.05688 0.11377 0.80851 1.00000
  Tl1 Tl 0.70382 0.00000 0.00000 1.00000
  Tl2 Tl 0.29618 1.00000 1.00000 1.00000
  Ga1 Ga 0.29813 0.59626 0.63723 1.00000
  Ga2 Ga 0.32963 0.65926 0.15975 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.67037 0.34074 0.84025 1.00000
  Ga5 Ga 0.70187 0.40374 0.36277 1.00000
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