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Mn2Tl2Cd

Alexandria ALEX

Alex-ID: agm005407192 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2Tl2Cd
Alex-ID
agm005407192
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.94
ų
Cell a
7.2383
Å
Cell b
7.2383
Å
Cell c
7.2383
Å
α angle
145.86
°
β angle
145.86
°
γ angle
49.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tl2Cd
Mn
2.00 · 40.0%
Tl
2.00 · 40.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6787
eV/atom
Formation energy
0.6752
eV/atom
Corrected total energy
-20.6191
eV
Raw total energy
-20.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
5.0792
Total magnetisation
7.5577
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Tl5Cd2 Mn Cd

Computed at

2023-03-17 17:38:06.709137

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: agm005407192).

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 agm005407192
data_agm005407192
_cell_length_a     7.23826
_cell_length_b     7.23826
_cell_length_c     7.23826
_cell_angle_alpha  145.85564
_cell_angle_beta   145.85564
_cell_angle_gamma  49.06124
_cell_volume       118.93806
_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
  Mn1 Mn 0.59511 0.59511 0.00000 1.00000
  Mn2 Mn 0.40489 0.40489 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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