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Ac(MgCd3)3

Alexandria ALEX

Alex-ID: agm006016507 · Space group: C2/m (#12)

Basic Information

Formula
Ac(MgCd3)3
Alex-ID
agm006016507
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.92
ų
Cell a
6.0607
Å
Cell b
7.6977
Å
Cell c
7.7246
Å
α angle
81.15
°
β angle
66.90
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(MgCd3)3
Ac
1.00 · 7.7%
Mg
3.00 · 23.1%
Cd
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.1814
eV/atom
Corrected total energy
-19.5623
eV
Raw total energy
-19.5623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_17_spg12

Decomposition

Ac(MgCd2)4 AcCd11 MgCd

Computed at

2023-08-09 21:01:26.086553

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: agm006016507).

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 agm006016507
data_agm006016507
_cell_length_a     6.06067
_cell_length_b     7.69766
_cell_length_c     7.72464
_cell_angle_alpha  81.14848
_cell_angle_beta   66.90268
_cell_angle_gamma  66.90592
_cell_volume       304.92474
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.71269 0.78324 0.78139 1.00000
  Cd2 Cd 0.28731 0.21676 0.21861 1.00000
  Cd3 Cd 0.50592 0.21676 0.78139 1.00000
  Cd4 Cd 0.49408 0.78324 0.21861 1.00000
  Cd5 Cd 0.64482 0.34903 0.35286 1.00000
  Cd6 Cd 0.35518 0.65097 0.64714 1.00000
  Cd7 Cd 0.00232 0.65097 0.35286 1.00000
  Cd8 Cd 0.99768 0.34903 0.64714 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
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