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Ac2Mg4Tl3Ag

Alexandria ALEX

Alex-ID: agm004530451 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2Mg4Tl3Ag
Alex-ID
agm004530451
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
276.21
ų
Cell a
4.8337
Å
Cell b
4.8337
Å
Cell c
11.8217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg4Tl3Ag
Ac
2.00 · 20.0%
Mg
4.00 · 40.0%
Tl
3.00 · 30.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.2362
eV/atom
Corrected total energy
-26.9073
eV
Raw total energy
-26.9073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.8988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ac3(MgTl)4 Mg2Ag AcTl3 MgAg

Computed at

2022-06-21 08:19:25.969311

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: agm004530451).

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 agm004530451
data_agm004530451
_cell_length_a     4.83372
_cell_length_b     4.83372
_cell_length_c     11.82171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.21193
_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 0.50000 0.00000 0.25534 1.00000
  Ac2 Ac 0.00000 0.50000 0.74466 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.62167 1.00000
  Mg4 Mg 0.00000 0.50000 0.37833 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.85752 1.00000
  Tl3 Tl 0.00000 0.50000 0.14248 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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