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AcMgCd3Ag

Alexandria ALEX

Alex-ID: agm005044288 · Space group: Cmcm (#63)

Basic Information

Formula
AcMgCd3Ag
Alex-ID
agm005044288
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
314.80
ų
Cell a
6.2770
Å
Cell b
7.0623
Å
Cell c
7.9307
Å
α angle
116.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMgCd3Ag
Ac
2.00 · 16.7%
Mg
2.00 · 16.7%
Cd
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2117
eV/atom
Formation energy
-0.0682
eV/atom
Corrected total energy
-23.4689
eV
Raw total energy
-23.4689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0788
eV
DOS at Fermi level
4.6733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

AcCd3 MgAg

Computed at

2022-07-06 02:56:23.801451

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: agm005044288).

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 agm005044288
data_agm005044288
_cell_length_a     6.27702
_cell_length_b     7.06228
_cell_length_c     7.93073
_cell_angle_alpha  116.43917
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.79802
_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
  Ac1 Ac 0.75000 0.29714 0.59428 1.00000
  Ac2 Ac 0.25000 0.70286 0.40572 1.00000
  Mg1 Mg 0.25000 0.93245 0.86490 1.00000
  Mg2 Mg 0.75000 0.06755 0.13510 1.00000
  Cd1 Cd 0.25000 0.14324 0.28648 1.00000
  Cd2 Cd 0.00000 0.29959 1.00000 1.00000
  Cd3 Cd 0.50000 0.70041 0.00000 1.00000
  Cd4 Cd 0.50000 0.29959 1.00000 1.00000
  Cd5 Cd 0.00000 0.70041 0.00000 1.00000
  Cd6 Cd 0.75000 0.85676 0.71352 1.00000
  Ag1 Ag 0.25000 0.34804 0.69609 1.00000
  Ag2 Ag 0.75000 0.65196 0.30391 1.00000
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