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Ac5(MgCd6)2

Alexandria ALEX

Alex-ID: agm005684368 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(MgCd6)2
Alex-ID
agm005684368
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
543.29
ų
Cell a
7.5217
Å
Cell b
7.7890
Å
Cell c
10.0874
Å
α angle
67.29
°
β angle
85.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(MgCd6)2
Ac
5.00 · 26.3%
Mg
2.00 · 10.5%
Cd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.2187
eV/atom
Corrected total energy
-38.9703
eV
Raw total energy
-38.9703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_397_spg12

Decomposition

Ac3Mg3Cd8 AcCd2 Ac3Mg2Cd9

Computed at

2023-06-25 23:45:17.226515

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: agm005684368).

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 agm005684368
data_agm005684368
_cell_length_a     7.52175
_cell_length_b     7.78899
_cell_length_c     10.08741
_cell_angle_alpha  67.28951
_cell_angle_beta   85.60889
_cell_angle_gamma  90.00000
_cell_volume       543.28741
_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 0.58429 0.75818 0.48364 1.00000
  Ac2 Ac 0.05451 0.70202 0.59596 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.94549 0.29798 0.40404 1.00000
  Ac5 Ac 0.41571 0.24182 0.51636 1.00000
  Mg1 Mg 0.00000 0.71441 1.00000 1.00000
  Mg2 Mg 1.00000 0.28559 0.00000 1.00000
  Cd1 Cd 0.08057 0.10444 0.79111 1.00000
  Cd2 Cd 0.74993 0.33911 0.71419 1.00000
  Cd3 Cd 0.74993 0.94670 0.71419 1.00000
  Cd4 Cd 0.34998 0.41291 0.79212 1.00000
  Cd5 Cd 0.34998 0.79497 0.79212 1.00000
  Cd6 Cd 0.68753 0.54473 0.91054 1.00000
  Cd7 Cd 0.31247 0.45527 0.08946 1.00000
  Cd8 Cd 0.65002 0.58709 0.20788 1.00000
  Cd9 Cd 0.65002 0.20503 0.20788 1.00000
  Cd10 Cd 0.25007 0.66089 0.28581 1.00000
  Cd11 Cd 0.25007 0.05330 0.28581 1.00000
  Cd12 Cd 0.91943 0.89556 0.20889 1.00000
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