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Mg4TlAu

Alexandria ALEX

Alex-ID: agm005808147 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mg4TlAu
Alex-ID
agm005808147
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
271.57
ų
Cell a
3.5010
Å
Cell b
7.7612
Å
Cell c
10.1467
Å
α angle
90.00
°
β angle
99.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4TlAu
Mg
8.00 · 66.7%
Tl
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.1956
eV/atom
Corrected total energy
-26.3914
eV
Raw total energy
-26.3914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1169
eV
DOS at Fermi level
4.5900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1407_spg36

Decomposition

Mg6Tl2Au Mg3Au Tl

Computed at

2023-07-29 04:57:56.112414

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: agm005808147).

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 agm005808147
data_agm005808147
_cell_length_a     3.50102
_cell_length_b     7.76119
_cell_length_c     10.14674
_cell_angle_alpha  90.00000
_cell_angle_beta   99.93435
_cell_angle_gamma  90.00000
_cell_volume       271.57430
_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
  Mg1 Mg 0.95804 0.10926 0.91607 1.00000
  Mg2 Mg 0.04196 0.60926 0.08393 1.00000
  Mg3 Mg 0.41725 0.80126 0.83450 1.00000
  Mg4 Mg 0.58275 0.30126 0.16550 1.00000
  Mg5 Mg 0.67970 0.65844 0.35940 1.00000
  Mg6 Mg 0.32030 0.15844 0.64060 1.00000
  Mg7 Mg 0.70076 0.07703 0.40153 1.00000
  Mg8 Mg 0.29924 0.57703 0.59847 1.00000
  Tl1 Tl 0.56500 0.92218 0.13000 1.00000
  Tl2 Tl 0.43500 0.42218 0.87000 1.00000
  Au1 Au 0.81002 0.86524 0.62005 1.00000
  Au2 Au 0.18998 0.36524 0.37995 1.00000
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