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Mg7TlCd3

Alexandria ALEX

Alex-ID: agm005994610 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Mg7TlCd3
Alex-ID
agm005994610
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
519.69
ų
Cell a
3.2809
Å
Cell b
12.1835
Å
Cell c
13.1206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7TlCd3
Mg
14.00 · 63.6%
Tl
2.00 · 9.1%
Cd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.0082
eV/atom
Corrected total energy
-32.7790
eV
Raw total energy
-32.7790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_216_spg63

Decomposition

Mg2Cd Mg2Tl MgCd

Computed at

2023-08-12 02:53:37.986471

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: agm005994610).

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 agm005994610
data_agm005994610
_cell_length_a     3.28091
_cell_length_b     12.18348
_cell_length_c     13.12057
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  97.73813
_cell_volume       519.69076
_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
  Mg1 Mg 0.31357 0.62713 0.75000 1.00000
  Mg2 Mg 0.68643 0.37287 0.25000 1.00000
  Mg3 Mg 0.54534 0.09069 0.40734 1.00000
  Mg4 Mg 0.45466 0.90931 0.59266 1.00000
  Mg5 Mg 0.45466 0.90931 0.90734 1.00000
  Mg6 Mg 0.54534 0.09069 0.09266 1.00000
  Mg7 Mg 0.40480 0.80960 0.38096 1.00000
  Mg8 Mg 0.59520 0.19040 0.61904 1.00000
  Mg9 Mg 0.27137 0.54273 0.40771 1.00000
  Mg10 Mg 0.72863 0.45727 0.59229 1.00000
  Mg11 Mg 0.72863 0.45727 0.90771 1.00000
  Mg12 Mg 0.27137 0.54273 0.09229 1.00000
  Mg13 Mg 0.40480 0.80960 0.11904 1.00000
  Mg14 Mg 0.59520 0.19040 0.88096 1.00000
  Tl1 Tl 0.98667 0.97334 0.25000 1.00000
  Tl2 Tl 0.01333 0.02666 0.75000 1.00000
  Cd1 Cd 0.15023 0.30045 0.44086 1.00000
  Cd2 Cd 0.84977 0.69955 0.55914 1.00000
  Cd3 Cd 0.17486 0.34971 0.75000 1.00000
  Cd4 Cd 0.82514 0.65029 0.25000 1.00000
  Cd5 Cd 0.15023 0.30045 0.05914 1.00000
  Cd6 Cd 0.84977 0.69955 0.94086 1.00000
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