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Ac2Sm2Cu3

Alexandria ALEX

Alex-ID: agm009616645 · Space group: I2_13 (#199)

Basic Information

Formula
Ac2Sm2Cu3
Alex-ID
agm009616645
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
387.65
ų
Cell a
7.9559
Å
Cell b
7.9559
Å
Cell c
7.9559
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm2Cu3
Ac
4.00 · 28.6%
Sm
4.00 · 28.6%
Cu
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-59.9903
eV
Raw total energy
-59.9903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1750_spg24

Decomposition

SmCu Ac AcCu2

Computed at

2024-03-25 04:55:10.674000

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: agm009616645).

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 agm009616645
data_agm009616645
_cell_length_a     7.95589
_cell_length_b     7.95589
_cell_length_c     7.95589
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       387.65432
_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 0.12149 0.50000 0.00000 1.00000
  Ac2 Ac 0.37851 0.37851 0.37851 1.00000
  Ac3 Ac 0.00000 0.12149 0.50000 1.00000
  Ac4 Ac 0.50000 0.00000 0.12149 1.00000
  Sm1 Sm 0.87147 0.87147 0.87147 1.00000
  Sm2 Sm 0.62853 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.62853 0.50000 1.00000
  Sm4 Sm 0.50000 0.00000 0.62853 1.00000
  Cu1 Cu 0.75000 0.38555 0.63555 1.00000
  Cu2 Cu 0.25000 0.11445 0.86445 1.00000
  Cu3 Cu 0.11445 0.86445 0.25000 1.00000
  Cu4 Cu 0.38555 0.63555 0.75000 1.00000
  Cu5 Cu 0.63555 0.75000 0.38555 1.00000
  Cu6 Cu 0.86445 0.25000 0.11445 1.00000
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