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Ac2AlTlGe

Alexandria ALEX

Alex-ID: agm005000758 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac2AlTlGe
Alex-ID
agm005000758
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
330.39
ų
Cell a
4.6048
Å
Cell b
7.7594
Å
Cell c
9.6210
Å
α angle
106.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2AlTlGe
Ac
4.00 · 40.0%
Al
2.00 · 20.0%
Tl
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.4126
eV/atom
Corrected total energy
-42.0178
eV
Raw total energy
-42.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0673
eV
DOS at Fermi level
6.4152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Ac3(AlGe)2 AcAlGe Ac3Tl5

Computed at

2022-07-03 21:17:33.672666

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: agm005000758).

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 agm005000758
data_agm005000758
_cell_length_a     4.60480
_cell_length_b     7.75940
_cell_length_c     9.62099
_cell_angle_alpha  106.03629
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.38592
_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 0.75000 0.79983 0.59238 1.00000
  Ac2 Ac 0.75000 0.75021 0.02818 1.00000
  Ac3 Ac 0.25000 0.20017 0.40762 1.00000
  Ac4 Ac 0.25000 0.24979 0.97182 1.00000
  Al1 Al 0.25000 0.52411 0.73525 1.00000
  Al2 Al 0.75000 0.47589 0.26475 1.00000
  Tl1 Tl 0.25000 0.69145 0.30353 1.00000
  Tl2 Tl 0.75000 0.30855 0.69647 1.00000
  Ge1 Ge 0.25000 0.84869 0.82911 1.00000
  Ge2 Ge 0.75000 0.15131 0.17089 1.00000
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