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Ac5MgCu4

Alexandria ALEX

Alex-ID: agm003642964 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac5MgCu4
Alex-ID
agm003642964
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
289.11
ų
Cell a
3.8209
Å
Cell b
3.8209
Å
Cell c
19.8034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5MgCu4
Ac
5.00 · 50.0%
Mg
1.00 · 10.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.0554
eV/atom
Corrected total energy
-39.3306
eV
Raw total energy
-39.3306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3213
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Ac2MgCu2 Ac AcCu2

Computed at

2022-04-06 21:34:49.712916

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: agm003642964).

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 agm003642964
data_agm003642964
_cell_length_a     3.82089
_cell_length_b     3.82089
_cell_length_c     19.80341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.11395
_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 0.50000 0.50000 0.11812 1.00000
  Ac2 Ac 0.50000 0.50000 0.30799 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 0.50000 0.50000 0.69201 1.00000
  Ac5 Ac 0.50000 0.50000 0.88188 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.20979 1.00000
  Cu2 Cu 0.00000 0.00000 0.40428 1.00000
  Cu3 Cu 0.00000 0.00000 0.59572 1.00000
  Cu4 Cu 0.00000 0.00000 0.79021 1.00000
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