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AcMgCuSn2

Alexandria ALEX

Alex-ID: agm005020751 · Space group: I-4m2 (#119)

Basic Information

Formula
AcMgCuSn2
Alex-ID
agm005020751
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
128.18
ų
Cell a
4.6226
Å
Cell b
4.6226
Å
Cell c
6.8311
Å
α angle
109.78
°
β angle
109.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMgCuSn2
Ac
1.00 · 20.0%
Mg
1.00 · 20.0%
Cu
1.00 · 20.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.3834
eV/atom
Corrected total energy
-19.7856
eV
Raw total energy
-19.7856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ac(MgSn)2 Ac(CuSn)2

Computed at

2022-07-04 13:46:10.263941

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: agm005020751).

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 agm005020751
data_agm005020751
_cell_length_a     4.62265
_cell_length_b     4.62265
_cell_length_c     6.83114
_cell_angle_alpha  109.77644
_cell_angle_beta   109.77644
_cell_angle_gamma  90.00000
_cell_volume       128.17751
_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 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.62133 0.62133 0.24266 1.00000
  Sn2 Sn 0.37867 0.37867 0.75734 1.00000
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