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Mg5TlBi2

Alexandria ALEX

Alex-ID: agm005947351 · Space group: C2/c (#15)

Basic Information

Formula
Mg5TlBi2
Alex-ID
agm005947351
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
431.44
ų
Cell a
5.6267
Å
Cell b
10.3051
Å
Cell c
7.9615
Å
α angle
87.64
°
β angle
110.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5TlBi2
Mg
10.00 · 62.5%
Tl
2.00 · 12.5%
Bi
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-36.6563
eV
Raw total energy
-36.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
6.9292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1263_spg15

Decomposition

Mg2Tl Mg3Bi2

Computed at

2023-08-28 15:06:35

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: agm005947351).

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 agm005947351
data_agm005947351
_cell_length_a     5.62668
_cell_length_b     10.30510
_cell_length_c     7.96152
_cell_angle_alpha  87.64160
_cell_angle_beta   110.69341
_cell_angle_gamma  90.00000
_cell_volume       431.43601
_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 0.53191 0.63955 0.83888 1.00000
  Mg2 Mg 0.14091 0.75000 1.00000 1.00000
  Mg3 Mg 0.85909 0.25000 0.00000 1.00000
  Mg4 Mg 0.92008 0.70582 0.58715 1.00000
  Mg5 Mg 0.07992 0.29418 0.41285 1.00000
  Mg6 Mg 0.66706 0.20582 0.58715 1.00000
  Mg7 Mg 0.33294 0.79418 0.41285 1.00000
  Mg8 Mg 0.46809 0.36045 0.16112 1.00000
  Mg9 Mg 0.30697 0.13955 0.83888 1.00000
  Mg10 Mg 0.69303 0.86045 0.16112 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.11074 0.42721 0.77546 1.00000
  Bi2 Bi 0.66472 0.92721 0.77546 1.00000
  Bi3 Bi 0.88926 0.57279 0.22454 1.00000
  Bi4 Bi 0.33528 0.07279 0.22454 1.00000
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