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MgCd2InAg5

Alexandria ALEX

Alex-ID: agm005154833 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MgCd2InAg5
Alex-ID
agm005154833
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
356.59
ų
Cell a
3.0561
Å
Cell b
8.8067
Å
Cell c
13.4529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd2InAg5
Mg
2.00 · 11.1%
Cd
4.00 · 22.2%
In
2.00 · 11.1%
Ag
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.0338
eV/atom
Corrected total energy
-41.5444
eV
Raw total energy
-41.5444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0585
eV
DOS at Fermi level
5.3693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_206_spg36

Decomposition

MgAg3 CdAg In

Computed at

2023-01-16 05:39:12.643547

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: agm005154833).

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 agm005154833
data_agm005154833
_cell_length_a     3.05614
_cell_length_b     8.80673
_cell_length_c     13.45287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.99205
_cell_volume       356.58637
_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 0.72514 0.45027 0.48671 1.00000
  Mg2 Mg 0.27486 0.54973 0.98671 1.00000
  Cd1 Cd 0.87964 0.75927 0.82660 1.00000
  Cd2 Cd 0.12908 0.25816 0.65278 1.00000
  Cd3 Cd 0.12036 0.24073 0.32660 1.00000
  Cd4 Cd 0.87092 0.74184 0.15278 1.00000
  In1 In 0.61372 0.22744 0.97288 1.00000
  In2 In 0.38628 0.77256 0.47288 1.00000
  Ag1 Ag 0.44580 0.89159 0.99132 1.00000
  Ag2 Ag 0.71349 0.42699 0.80920 1.00000
  Ag3 Ag 0.52820 0.05640 0.79268 1.00000
  Ag4 Ag 0.30003 0.60006 0.65763 1.00000
  Ag5 Ag 0.95471 0.90942 0.63416 1.00000
  Ag6 Ag 0.55420 0.10841 0.49132 1.00000
  Ag7 Ag 0.28651 0.57301 0.30920 1.00000
  Ag8 Ag 0.47180 0.94360 0.29268 1.00000
  Ag9 Ag 0.69997 0.39994 0.15763 1.00000
  Ag10 Ag 0.04529 0.09058 0.13416 1.00000
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