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Ca8Mg4Tl

Alexandria ALEX

Alex-ID: agm097961912 · Space group: Pm (#6)

Basic Information

Formula
Ca8Mg4Tl
Alex-ID
agm097961912
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
454.30
ų
Cell a
3.9193
Å
Cell b
10.8250
Å
Cell c
11.1314
Å
α angle
105.85
°
β angle
90.10
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Mg4Tl
Ca
8.00 · 61.5%
Mg
4.00 · 30.8%
Tl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.0490
eV/atom
Corrected total energy
-25.3987
eV
Raw total energy
-25.3987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_677_spg8

Decomposition

Ca8Tl3 CaMg2 Ca

Computed at

2025-06-16 16:17:42

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: agm097961912).

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 agm097961912
data_agm097961912
_cell_length_a     3.91933
_cell_length_b     10.82497
_cell_length_c     11.13137
_cell_angle_alpha  105.85348
_cell_angle_beta   90.10116
_cell_angle_gamma  89.85254
_cell_volume       454.30138
_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 0.38352 0.24073 0.41414 1.00000
  Ca2 Ca 0.88382 0.10053 0.74615 1.00000
  Ca3 Ca 0.89872 0.55334 0.30881 1.00000
  Ca4 Ca 0.88797 0.74902 0.85609 1.00000
  Ca5 Ca 0.38671 0.28951 0.06358 1.00000
  Ca6 Ca 0.37868 0.41131 0.77068 1.00000
  Ca7 Ca 0.38601 0.80025 0.16696 1.00000
  Ca8 Ca 0.38591 0.79054 0.57234 1.00000
  Mg1 Mg 0.88593 0.06200 0.15699 1.00000
  Mg2 Mg 0.88360 0.96573 0.41631 1.00000
  Mg3 Mg 0.87797 0.53287 0.01629 1.00000
  Mg4 Mg 0.87517 0.51463 0.58042 1.00000
  Tl1 Tl 0.38598 0.98955 0.93125 1.00000
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