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Ca5MgTl6

Alexandria ALEX

Alex-ID: agm006111175 · Space group: Immm (#71)

Basic Information

Formula
Ca5MgTl6
Alex-ID
agm006111175
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.27
ų
Cell a
5.4357
Å
Cell b
9.4044
Å
Cell c
9.4044
Å
α angle
119.52
°
β angle
106.83
°
γ angle
106.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5MgTl6
Ca
5.00 · 41.7%
Mg
1.00 · 8.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.3794
eV/atom
Corrected total energy
-30.3551
eV
Raw total energy
-30.3551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.9846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ca5MgTl6

Computed at

2023-08-31 22:14:03.143365

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: agm006111175).

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 agm006111175
data_agm006111175
_cell_length_a     5.43573
_cell_length_b     9.40444
_cell_length_c     9.40444
_cell_angle_alpha  119.51748
_cell_angle_beta   106.83470
_cell_angle_gamma  106.83470
_cell_volume       342.26945
_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
  Ca1 Ca 0.50000 0.16991 0.83009 1.00000
  Ca2 Ca 1.00000 0.33496 0.66504 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.00000 0.66504 0.33496 1.00000
  Ca5 Ca 0.50000 0.83009 0.16991 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.24027 0.07766 0.40149 1.00000
  Tl2 Tl 0.75973 0.59851 0.92234 1.00000
  Tl3 Tl 0.73219 0.23239 0.23239 1.00000
  Tl4 Tl 0.26781 0.76761 0.76761 1.00000
  Tl5 Tl 0.24027 0.40149 0.07766 1.00000
  Tl6 Tl 0.75973 0.92234 0.59851 1.00000
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