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Mg7CdIn12

Alexandria ALEX

Alex-ID: agm005776456 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg7CdIn12
Alex-ID
agm005776456
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
515.91
ų
Cell a
6.0220
Å
Cell b
10.0878
Å
Cell c
9.9922
Å
α angle
114.12
°
β angle
102.18
°
γ angle
100.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7CdIn12
Mg
7.00 · 35.0%
Cd
1.00 · 5.0%
In
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
0.0132
eV/atom
Corrected total energy
-45.0578
eV
Raw total energy
-45.0578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
8.5734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_28_spg148

Decomposition

Mg4In3 MgCd MgIn6

Computed at

2023-07-16 03:42:07.490618

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: agm005776456).

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 agm005776456
data_agm005776456
_cell_length_a     6.02200
_cell_length_b     10.08783
_cell_length_c     9.99215
_cell_angle_alpha  114.12263
_cell_angle_beta   102.18430
_cell_angle_gamma  100.65455
_cell_volume       515.90575
_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 0.12387 0.76470 0.05485 1.00000
  Mg2 Mg 0.95397 0.06482 0.30273 1.00000
  Mg3 Mg 0.64393 0.70923 0.77063 1.00000
  Mg4 Mg 0.50000 0.00000 0.00000 1.00000
  Mg5 Mg 0.35607 0.29077 0.22937 1.00000
  Mg6 Mg 0.04603 0.93518 0.69727 1.00000
  Mg7 Mg 0.87613 0.23530 0.94515 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.23105 0.54596 0.16886 1.00000
  In2 In 0.94319 0.19752 0.63243 1.00000
  In3 In 0.61048 0.72413 0.08333 1.00000
  In4 In 0.47579 0.06127 0.35433 1.00000
  In5 In 0.34072 0.37125 0.55468 1.00000
  In6 In 0.10496 0.62800 0.69957 1.00000
  In7 In 0.89504 0.37200 0.30043 1.00000
  In8 In 0.65928 0.62875 0.44532 1.00000
  In9 In 0.52421 0.93873 0.64567 1.00000
  In10 In 0.38952 0.27587 0.91667 1.00000
  In11 In 0.05681 0.80248 0.36757 1.00000
  In12 In 0.76895 0.45404 0.83114 1.00000
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