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Ca6MgTl5

Alexandria ALEX

Alex-ID: agm006111179 · Space group: Immm (#71)

Basic Information

Formula
Ca6MgTl5
Alex-ID
agm006111179
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
353.07
ų
Cell a
5.4426
Å
Cell b
7.9382
Å
Cell c
9.4838
Å
α angle
114.74
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6MgTl5
Ca
6.00 · 50.0%
Mg
1.00 · 8.3%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.3924
eV/atom
Corrected total energy
-30.1465
eV
Raw total energy
-30.1465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ca6MgTl5

Computed at

2023-08-31 22:38:15.300697

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: agm006111179).

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 agm006111179
data_agm006111179
_cell_length_a     5.44264
_cell_length_b     7.93822
_cell_length_c     9.48376
_cell_angle_alpha  114.74049
_cell_angle_beta   106.67449
_cell_angle_gamma  90.00151
_cell_volume       353.07362
_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 0.83090 0.57847 0.66181 1.00000
  Ca2 Ca 0.83091 0.08334 0.66181 1.00000
  Ca3 Ca 0.50001 0.74289 0.00000 1.00000
  Ca4 Ca 0.49999 0.25711 1.00000 1.00000
  Ca5 Ca 0.16909 0.91666 0.33819 1.00000
  Ca6 Ca 0.16910 0.42153 0.33819 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.65893 0.15893 0.31785 1.00000
  Tl2 Tl 0.33295 0.33295 0.66590 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66705 0.66705 0.33410 1.00000
  Tl5 Tl 0.34107 0.84107 0.68215 1.00000
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