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Mg3Tl2Bi

Alexandria ALEX

Alex-ID: agm005663833 · Space group: C2/c (#15)

Basic Information

Formula
Mg3Tl2Bi
Alex-ID
agm005663833
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
312.87
ų
Cell a
6.4801
Å
Cell b
10.8349
Å
Cell c
6.0427
Å
α angle
114.25
°
β angle
122.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Tl2Bi
Mg
6.00 · 50.0%
Tl
4.00 · 33.3%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.0408
eV/atom
Corrected total energy
-27.2845
eV
Raw total energy
-27.2845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
5.1269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1028_spg15

Decomposition

Mg2Tl MgTlBi

Computed at

2023-08-22 15:39:38.697801

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: agm005663833).

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 agm005663833
data_agm005663833
_cell_length_a     6.48013
_cell_length_b     10.83487
_cell_length_c     6.04268
_cell_angle_alpha  114.24900
_cell_angle_beta   122.42490
_cell_angle_gamma  90.00018
_cell_volume       312.86955
_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 0.62665 0.75000 0.00000 1.00000
  Mg2 Mg 0.37335 0.25000 1.00000 1.00000
  Mg3 Mg 0.70438 0.90918 0.66009 1.00000
  Mg4 Mg 0.04429 0.59082 0.33991 1.00000
  Mg5 Mg 0.95571 0.40918 0.66009 1.00000
  Mg6 Mg 0.29562 0.09082 0.33991 1.00000
  Tl1 Tl 0.46373 0.42178 0.67265 1.00000
  Tl2 Tl 0.20892 0.92178 0.67265 1.00000
  Tl3 Tl 0.79108 0.07822 0.32735 1.00000
  Tl4 Tl 0.53627 0.57822 0.32735 1.00000
  Bi1 Bi 0.87113 0.25000 1.00000 1.00000
  Bi2 Bi 0.12887 0.75000 0.00000 1.00000
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