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Ca3Mg5Tl2

Alexandria ALEX

Alex-ID: agm003344765 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ca3Mg5Tl2
Alex-ID
agm003344765
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
576.80
ų
Cell a
6.4241
Å
Cell b
10.0287
Å
Cell c
10.0287
Å
α angle
89.37
°
β angle
71.32
°
γ angle
71.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg5Tl2
Ca
6.00 · 30.0%
Mg
10.00 · 50.0%
Tl
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.0944
eV/atom
Corrected total energy
-39.3105
eV
Raw total energy
-39.3105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.8652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_99_spg72

Decomposition

CaMgTl CaMg2 Mg

Computed at

2022-02-02 09:46:34.860852

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: agm003344765).

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 agm003344765
data_agm003344765
_cell_length_a     6.42408
_cell_length_b     10.02872
_cell_length_c     10.02872
_cell_angle_alpha  89.36900
_cell_angle_beta   71.31991
_cell_angle_gamma  71.31987
_cell_volume       576.79800
_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 0.25000 0.00000 0.00000 1.00000
  Ca2 Ca 0.75000 0.00000 0.00000 1.00000
  Ca3 Ca 0.37653 0.36862 0.87833 1.00000
  Ca4 Ca 0.62347 0.63138 0.12167 1.00000
  Ca5 Ca 0.87653 0.87833 0.36862 1.00000
  Ca6 Ca 0.12347 0.12167 0.63138 1.00000
  Mg1 Mg 0.25000 0.50000 0.50000 1.00000
  Mg2 Mg 0.75000 0.50000 0.50000 1.00000
  Mg3 Mg 0.50728 0.74272 0.74272 1.00000
  Mg4 Mg 0.99272 0.25728 0.25728 1.00000
  Mg5 Mg 0.49272 0.25728 0.25728 1.00000
  Mg6 Mg 0.00728 0.74272 0.74272 1.00000
  Mg7 Mg 0.12470 0.52339 0.22721 1.00000
  Mg8 Mg 0.87530 0.47661 0.77279 1.00000
  Mg9 Mg 0.62470 0.22721 0.52339 1.00000
  Mg10 Mg 0.37530 0.77279 0.47661 1.00000
  Tl1 Tl 0.13857 0.71151 0.01135 1.00000
  Tl2 Tl 0.86143 0.28849 0.98865 1.00000
  Tl3 Tl 0.63857 0.01135 0.71151 1.00000
  Tl4 Tl 0.36143 0.98865 0.28849 1.00000
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