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Ac3MgCd8

Alexandria ALEX

Alex-ID: agm003585486 · Space group: R3m (#160)

Basic Information

Formula
Ac3MgCd8
Alex-ID
agm003585486
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
330.62
ų
Cell a
6.1744
Å
Cell b
6.1744
Å
Cell c
10.6298
Å
α angle
73.12
°
β angle
73.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3MgCd8
Ac
3.00 · 25.0%
Mg
1.00 · 8.3%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.2306
eV/atom
Corrected total energy
-24.0751
eV
Raw total energy
-24.0751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

AcCd3 AcCd2 Ac3Mg2Cd9

Computed at

2022-04-03 13:31:02.516176

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: agm003585486).

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 agm003585486
data_agm003585486
_cell_length_a     6.17437
_cell_length_b     6.17437
_cell_length_c     10.62980
_cell_angle_alpha  73.11645
_cell_angle_beta   73.11645
_cell_angle_gamma  60.00000
_cell_volume       330.62418
_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 0.37693 0.37693 0.86921 1.00000
  Ac2 Ac 0.99510 0.99510 0.01470 1.00000
  Ac3 Ac 0.50306 0.50306 0.49083 1.00000
  Mg1 Mg 0.87143 0.87143 0.38572 1.00000
  Cd1 Cd 0.93536 0.43781 0.18902 1.00000
  Cd2 Cd 0.43891 0.93874 0.68362 1.00000
  Cd3 Cd 0.43781 0.43781 0.18902 1.00000
  Cd4 Cd 0.93874 0.93874 0.68362 1.00000
  Cd5 Cd 0.18794 0.18794 0.43619 1.00000
  Cd6 Cd 0.68819 0.68819 0.93544 1.00000
  Cd7 Cd 0.43781 0.93536 0.18902 1.00000
  Cd8 Cd 0.93874 0.43891 0.68362 1.00000
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