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Ac4Tl2Ge

Alexandria ALEX

Alex-ID: agm006044827 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Tl2Ge
Alex-ID
agm006044827
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.01
ų
Cell a
4.9552
Å
Cell b
6.8425
Å
Cell c
8.7680
Å
α angle
74.24
°
β angle
73.59
°
γ angle
68.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Tl2Ge
Ac
4.00 · 57.1%
Ge
1.00 · 14.3%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.3911
eV/atom
Corrected total energy
-28.5213
eV
Raw total energy
-28.5213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
9.2381
Total magnetisation
0.3611
μB

Additional Information

Prototype ID

AB2C4_1034_spg12

Decomposition

Ac5Tl3 Ac5Tl4 Ac4Ge3

Computed at

2023-09-27 13:22:27

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: agm006044827).

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 agm006044827
data_agm006044827
_cell_length_a     4.95525
_cell_length_b     6.84250
_cell_length_c     8.76801
_cell_angle_alpha  74.23908
_cell_angle_beta   73.58603
_cell_angle_gamma  68.77117
_cell_volume       261.01462
_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 0.08341 0.20219 0.63098 1.00000
  Ac2 Ac 0.91659 0.79781 0.36902 1.00000
  Ac3 Ac 0.32279 0.27468 0.07974 1.00000
  Ac4 Ac 0.67721 0.72532 0.92026 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.36580 0.60805 0.66034 1.00000
  Tl2 Tl 0.63420 0.39195 0.33966 1.00000
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