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Ac2Mg4TlHg3

Alexandria ALEX

Alex-ID: agm004538367 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ac2Mg4TlHg3
Alex-ID
agm004538367
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
271.51
ų
Cell a
4.8903
Å
Cell b
4.8903
Å
Cell c
11.3530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg4TlHg3
Ac
2.00 · 20.0%
Mg
4.00 · 40.0%
Tl
1.00 · 10.0%
Hg
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.2970
eV/atom
Corrected total energy
-21.0146
eV
Raw total energy
-21.0146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Ac2Mg12Hg7 Ac3(MgTl)4 AcTl3 Ac(MgHg)2

Computed at

2022-06-21 08:19:07.883334

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: agm004538367).

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 agm004538367
data_agm004538367
_cell_length_a     4.89034
_cell_length_b     4.89034
_cell_length_c     11.35297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.51107
_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 0.25358 1.00000
  Ac2 Ac 0.00000 0.50000 0.74642 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 0.63366 1.00000
  Mg4 Mg 0.00000 0.50000 0.36634 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.87098 1.00000
  Hg3 Hg 0.00000 0.50000 0.12902 1.00000
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