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Mg11Cd9Ga4

Alexandria ALEX

Alex-ID: agm005724809 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg11Cd9Ga4
Alex-ID
agm005724809
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
506.80
ų
Cell a
3.4374
Å
Cell b
12.5977
Å
Cell c
12.5977
Å
α angle
111.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg11Cd9Ga4
Mg
11.00 · 45.8%
Cd
9.00 · 37.5%
Ga
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.0867
eV/atom
Corrected total energy
-40.0499
eV
Raw total energy
-40.0499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
7.6904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

MgCd3 MgCd MgGa

Computed at

2023-07-11 01:12:13.977710

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: agm005724809).

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 agm005724809
data_agm005724809
_cell_length_a     3.43740
_cell_length_b     12.59771
_cell_length_c     12.59771
_cell_angle_alpha  111.71860
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.79744
_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 0.00000 0.59085 0.94352 1.00000
  Mg2 Mg 0.00000 0.40915 0.05648 1.00000
  Mg3 Mg 0.00000 0.94352 0.59085 1.00000
  Mg4 Mg 0.00000 0.05648 0.40915 1.00000
  Mg5 Mg 0.00000 0.63127 0.36873 1.00000
  Mg6 Mg 0.00000 0.36873 0.63127 1.00000
  Mg7 Mg 0.00000 0.83933 0.16067 1.00000
  Mg8 Mg 0.00000 0.16067 0.83933 1.00000
  Mg9 Mg 0.00000 0.00000 0.00000 1.00000
  Mg10 Mg 0.00000 0.71260 0.71260 1.00000
  Mg11 Mg 0.00000 0.28740 0.28740 1.00000
  Cd1 Cd 0.50000 0.63011 0.15591 1.00000
  Cd2 Cd 0.50000 0.36989 0.84409 1.00000
  Cd3 Cd 0.50000 0.15591 0.63011 1.00000
  Cd4 Cd 0.50000 0.84409 0.36989 1.00000
  Cd5 Cd 0.50000 0.78801 0.93900 1.00000
  Cd6 Cd 0.50000 0.21199 0.06100 1.00000
  Cd7 Cd 0.50000 0.93900 0.78801 1.00000
  Cd8 Cd 0.50000 0.06100 0.21199 1.00000
  Cd9 Cd 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.55394 0.75207 1.00000
  Ga2 Ga 0.50000 0.44606 0.24793 1.00000
  Ga3 Ga 0.50000 0.75207 0.55394 1.00000
  Ga4 Ga 0.50000 0.24793 0.44606 1.00000
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