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Ca3Mg7Tl2

Alexandria ALEX

Alex-ID: agm101257553 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Mg7Tl2
Alex-ID
agm101257553
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
331.34
ų
Cell a
10.4868
Å
Cell b
10.4868
Å
Cell c
10.4868
Å
α angle
34.57
°
β angle
34.57
°
γ angle
34.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg7Tl2
Ca
3.00 · 25.0%
Mg
7.00 · 58.3%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.1278
eV/atom
Corrected total energy
-23.4344
eV
Raw total energy
-23.4344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1366
eV
DOS at Fermi level
5.9728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CaMgTl CaMg2 Mg

Computed at

2025-05-17 00:42:58

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: agm101257553).

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 agm101257553
data_agm101257553
_cell_length_a     10.48677
_cell_length_b     10.48677
_cell_length_c     10.48677
_cell_angle_alpha  34.57316
_cell_angle_beta   34.57316
_cell_angle_gamma  34.57316
_cell_volume       331.33835
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.85601 0.85601 0.85601 1.00000
  Ca3 Ca 0.14399 0.14399 0.14399 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.41568 0.41568 0.92116 1.00000
  Mg3 Mg 0.92116 0.41568 0.41568 1.00000
  Mg4 Mg 0.41568 0.92116 0.41568 1.00000
  Mg5 Mg 0.58432 0.58432 0.07884 1.00000
  Mg6 Mg 0.58432 0.07884 0.58432 1.00000
  Mg7 Mg 0.07884 0.58432 0.58432 1.00000
  Tl1 Tl 0.66594 0.66594 0.66594 1.00000
  Tl2 Tl 0.33406 0.33406 0.33406 1.00000
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