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Ac3Mg9Cd2

Alexandria ALEX

Alex-ID: agm005602163 · Space group: Immm (#71)

Basic Information

Formula
Ac3Mg9Cd2
Alex-ID
agm005602163
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
393.92
ų
Cell a
5.1854
Å
Cell b
9.3437
Å
Cell c
9.3437
Å
α angle
67.36
°
β angle
73.89
°
γ angle
73.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Mg9Cd2
Ac
3.00 · 21.4%
Mg
9.00 · 64.3%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.1018
eV/atom
Corrected total energy
-29.9494
eV
Raw total energy
-29.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Ac2Mg3Cd AcMgCd Ac2Mg17

Computed at

2023-06-14 07:41:47.990797

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: agm005602163).

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 agm005602163
data_agm005602163
_cell_length_a     5.18545
_cell_length_b     9.34371
_cell_length_c     9.34370
_cell_angle_alpha  67.36085
_cell_angle_beta   73.88992
_cell_angle_gamma  73.88993
_cell_volume       393.91735
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.70947 0.29053 0.29053 1.00000
  Ac3 Ac 0.29053 0.70947 0.70947 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.65432 0.98988 0.70149 1.00000
  Mg3 Mg 0.34568 0.01012 0.29851 1.00000
  Mg4 Mg 0.65432 0.70149 0.98988 1.00000
  Mg5 Mg 0.34568 0.29851 0.01012 1.00000
  Mg6 Mg 0.86257 0.84982 0.42503 1.00000
  Mg7 Mg 0.13743 0.15018 0.57497 1.00000
  Mg8 Mg 0.86257 0.42503 0.84982 1.00000
  Mg9 Mg 0.13743 0.57497 0.15018 1.00000
  Cd1 Cd 0.50000 0.33022 0.66978 1.00000
  Cd2 Cd 0.50000 0.66978 0.33022 1.00000
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