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Ac8Mg4Tl

Alexandria ALEX

Alex-ID: agm098152452 · Space group: Imm2 (#44)

Basic Information

Formula
Ac8Mg4Tl
Alex-ID
agm098152452
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
485.95
ų
Cell a
3.9038
Å
Cell b
12.2469
Å
Cell c
11.7988
Å
α angle
61.19
°
β angle
90.01
°
γ angle
99.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Mg4Tl
Ac
8.00 · 61.5%
Mg
4.00 · 30.8%
Tl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-41.5486
eV
Raw total energy
-41.5486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

AcMgTl AcMg2 Ac

Computed at

2025-06-16 17:49:41

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: agm098152452).

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 agm098152452
data_agm098152452
_cell_length_a     3.90378
_cell_length_b     12.24694
_cell_length_c     11.79881
_cell_angle_alpha  61.19004
_cell_angle_beta   90.00656
_cell_angle_gamma  99.21668
_cell_volume       485.94946
_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 0.38771 0.15986 0.17692 1.00000
  Ac2 Ac 0.60882 0.59878 0.20067 1.00000
  Ac3 Ac 0.16155 0.71006 0.64499 1.00000
  Ac4 Ac 0.38777 0.16018 0.66290 1.00000
  Ac5 Ac 0.71707 0.82332 0.32824 1.00000
  Ac6 Ac 0.96600 0.31275 0.34342 1.00000
  Ac7 Ac 0.51082 0.40562 0.79729 1.00000
  Ac8 Ac 0.71717 0.82344 0.84846 1.00000
  Mg1 Mg 0.86231 0.11043 0.94482 1.00000
  Mg2 Mg 0.06067 0.50366 0.99648 1.00000
  Mg3 Mg 0.06020 0.50338 0.49994 1.00000
  Mg4 Mg 0.80740 0.99630 0.50188 1.00000
  Tl1 Tl 0.25251 0.89222 0.05398 1.00000
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