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Ba2Mg3TlCd12

Alexandria ALEX

Alex-ID: agm004499201 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Mg3TlCd12
Alex-ID
agm004499201
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
515.82
ų
Cell a
12.9609
Å
Cell b
12.9609
Å
Cell c
12.9609
Å
α angle
31.11
°
β angle
31.11
°
γ angle
31.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg3TlCd12
Ba
2.00 · 11.1%
Mg
3.00 · 16.7%
Tl
1.00 · 5.6%
Cd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.0480
eV/atom
Corrected total energy
-22.9425
eV
Raw total energy
-22.9425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

BaMg2Cd9 Ba2Tl3Cd BaMg3Cd8

Computed at

2022-06-21 16:35:51.136477

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: agm004499201).

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 agm004499201
data_agm004499201
_cell_length_a     12.96087
_cell_length_b     12.96087
_cell_length_c     12.96087
_cell_angle_alpha  31.11357
_cell_angle_beta   31.11357
_cell_angle_gamma  31.11357
_cell_volume       515.81723
_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
  Ba1 Ba 0.64202 0.64202 0.64202 1.00000
  Ba2 Ba 0.35798 0.35798 0.35798 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.41069 0.41069 0.83036 1.00000
  Cd2 Cd 0.89428 0.89428 0.40117 1.00000
  Cd3 Cd 0.40117 0.89428 0.89428 1.00000
  Cd4 Cd 0.83036 0.41069 0.41069 1.00000
  Cd5 Cd 0.89428 0.40117 0.89428 1.00000
  Cd6 Cd 0.41069 0.83036 0.41069 1.00000
  Cd7 Cd 0.58931 0.58931 0.16964 1.00000
  Cd8 Cd 0.10572 0.10572 0.59883 1.00000
  Cd9 Cd 0.59883 0.10572 0.10572 1.00000
  Cd10 Cd 0.16964 0.58931 0.58931 1.00000
  Cd11 Cd 0.10572 0.59883 0.10572 1.00000
  Cd12 Cd 0.58931 0.16964 0.58931 1.00000
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