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Ac2SmCu4

Alexandria ALEX

Alex-ID: agm012861091 · Space group: Immm (#71)

Basic Information

Formula
Ac2SmCu4
Alex-ID
agm012861091
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
171.69
ų
Cell a
10.4824
Å
Cell b
10.4824
Å
Cell c
10.4824
Å
α angle
158.54
°
β angle
155.94
°
γ angle
32.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SmCu4
Ac
2.00 · 28.6%
Sm
1.00 · 14.3%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.1188
eV/atom
Corrected total energy
-30.4120
eV
Raw total energy
-30.4119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9822
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

SmCu Ac AcCu2

Computed at

2025-06-11 22:58:21

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: agm012861091).

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 agm012861091
data_agm012861091
_cell_length_a     10.48236
_cell_length_b     10.48236
_cell_length_c     10.48236
_cell_angle_alpha  158.53749
_cell_angle_beta   155.93803
_cell_angle_gamma  32.46044
_cell_volume       171.68926
_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 0.82062 0.82062 0.00000 1.00000
  Ac2 Ac 0.17938 0.17938 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.62254 0.62254 0.00000 1.00000
  Cu2 Cu 0.37746 0.37746 0.00000 1.00000
  Cu3 Cu 0.05990 0.55990 0.50000 1.00000
  Cu4 Cu 0.94010 0.44010 0.50000 1.00000
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