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SmGaCu3

Alexandria ALEX

Alex-ID: agm003716072 · Space group: I-4m2 (#119)

Basic Information

Formula
SmGaCu3
Alex-ID
agm003716072
Elements
3
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
194.32
ų
Cell a
4.3690
Å
Cell b
4.3690
Å
Cell c
10.6386
Å
α angle
101.85
°
β angle
101.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGaCu3
Sm
2.00 · 20.0%
Ga
2.00 · 20.0%
Cu
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4195
eV/atom
Formation energy
0.1225
eV/atom
Corrected total energy
-39.2406
eV
Raw total energy
-39.2406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0785
eV
DOS at Fermi level
4.8680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2306_spg119

Decomposition

SmGaCu SmGaCu4

Computed at

2022-04-15 18:02:57.181310

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: agm003716072).

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 agm003716072
data_agm003716072
_cell_length_a     4.36902
_cell_length_b     4.36902
_cell_length_c     10.63861
_cell_angle_alpha  101.84927
_cell_angle_beta   101.84927
_cell_angle_gamma  90.00000
_cell_volume       194.32204
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.65969 0.15969 0.31938 1.00000
  Ga2 Ga 0.84031 0.34031 0.68062 1.00000
  Cu1 Cu 0.62462 0.87581 0.75163 1.00000
  Cu2 Cu 0.12419 0.87299 0.24837 1.00000
  Cu3 Cu 0.12419 0.37538 0.24837 1.00000
  Cu4 Cu 0.12701 0.87581 0.75163 1.00000
  Cu5 Cu 0.42643 0.42643 0.85285 1.00000
  Cu6 Cu 0.57357 0.57357 0.14715 1.00000
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