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Mg2(CdAg)5

Alexandria ALEX

Alex-ID: agm005648375 · Space group: C2/m (#12)

Basic Information

Formula
Mg2(CdAg)5
Alex-ID
agm005648375
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.14
ų
Cell a
4.2586
Å
Cell b
6.8691
Å
Cell c
8.9623
Å
α angle
72.01
°
β angle
76.26
°
γ angle
71.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(CdAg)5
Mg
2.00 · 16.7%
Cd
5.00 · 41.7%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.0850
eV/atom
Corrected total energy
-23.0837
eV
Raw total energy
-23.0837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Cd2Ag Mg2CdAg3

Computed at

2023-06-19 03:10:53.371065

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: agm005648375).

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 agm005648375
data_agm005648375
_cell_length_a     4.25858
_cell_length_b     6.86906
_cell_length_c     8.96231
_cell_angle_alpha  72.01243
_cell_angle_beta   76.25609
_cell_angle_gamma  71.94183
_cell_volume       234.13761
_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 0.91600 0.42180 0.74620 1.00000
  Mg2 Mg 0.08400 0.57820 0.25380 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.33525 0.33053 0.99898 1.00000
  Cd3 Cd 0.40779 0.92868 0.25574 1.00000
  Cd4 Cd 0.59221 0.07132 0.74426 1.00000
  Cd5 Cd 0.66475 0.66947 0.00102 1.00000
  Ag1 Ag 0.83641 0.82807 0.49911 1.00000
  Ag2 Ag 0.25325 0.74457 0.74892 1.00000
  Ag3 Ag 0.74675 0.25543 0.25108 1.00000
  Ag4 Ag 0.16359 0.17193 0.50089 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
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