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Ac(Mg3Cu)2

Alexandria ALEX

Alex-ID: agm005657368 · Space group: P4/mmm (#123)

Basic Information

Formula
Ac(Mg3Cu)2
Alex-ID
agm005657368
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.46
ų
Cell a
4.3515
Å
Cell b
4.3515
Å
Cell c
10.7977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Mg3Cu)2
Ac
1.00 · 11.1%
Mg
6.00 · 66.7%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-22.6872
eV
Raw total energy
-22.6872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_918_spg123

Decomposition

AcMg2Cu Ac2Mg17 Mg2Cu

Computed at

2023-07-08 15:44:01.273627

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: agm005657368).

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 agm005657368
data_agm005657368
_cell_length_a     4.35151
_cell_length_b     4.35151
_cell_length_c     10.79768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.46084
_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 0.00000 0.50000 0.27783 1.00000
  Mg2 Mg 0.50000 0.00000 0.27783 1.00000
  Mg3 Mg 0.00000 0.50000 0.72217 1.00000
  Mg4 Mg 0.50000 0.00000 0.72217 1.00000
  Mg5 Mg 0.50000 0.50000 0.50000 1.00000
  Mg6 Mg 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.11834 1.00000
  Cu2 Cu 0.50000 0.50000 0.88166 1.00000
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