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Sm3YCu2

Alexandria ALEX

Alex-ID: agm005606385 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Sm3YCu2
Alex-ID
agm005606385
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
309.43
ų
Cell a
4.9867
Å
Cell b
6.9844
Å
Cell c
8.8843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3YCu2
Sm
6.00 · 50.0%
Y
2.00 · 16.7%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.1058
eV/atom
Corrected total energy
-59.1761
eV
Raw total energy
-59.1761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.5393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

YCu Sm SmCu

Computed at

2023-08-17 14:25:30.688497

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: agm005606385).

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 agm005606385
data_agm005606385
_cell_length_a     4.98666
_cell_length_b     6.98436
_cell_length_c     8.88426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.42666
_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 0.48990 0.92112 1.00000
  Sm2 Sm 0.00000 0.98990 0.07888 1.00000
  Sm3 Sm 0.50000 0.64398 0.16169 1.00000
  Sm4 Sm 0.50000 0.14398 0.83831 1.00000
  Sm5 Sm 0.00000 0.35625 0.33710 1.00000
  Sm6 Sm 0.00000 0.85625 0.66290 1.00000
  Y1 Y 0.50000 0.51063 0.57423 1.00000
  Y2 Y 0.50000 0.01063 0.42577 1.00000
  Cu1 Cu 0.50000 0.73734 0.84375 1.00000
  Cu2 Cu 0.50000 0.23734 0.15625 1.00000
  Cu3 Cu 0.00000 0.26190 0.64921 1.00000
  Cu4 Cu 0.00000 0.76190 0.35079 1.00000
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