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CaSm3Y

Alexandria ALEX

Alex-ID: agm003723935 · Space group: R-3 (#148)

Basic Information

Formula
CaSm3Y
Alex-ID
agm003723935
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
388.91
ų
Cell a
6.1651
Å
Cell b
6.1651
Å
Cell c
12.3398
Å
α angle
75.53
°
β angle
75.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm3Y
Ca
2.00 · 20.0%
Sm
6.00 · 60.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3822
eV/atom
Formation energy
0.3795
eV/atom
Corrected total energy
-41.4759
eV
Raw total energy
-41.4759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2576
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_1163_spg148

Decomposition

Sm2Y Ca Sm

Computed at

2022-05-04 07:32:56.177878

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: agm003723935).

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 agm003723935
data_agm003723935
_cell_length_a     6.16508
_cell_length_b     6.16508
_cell_length_c     12.33985
_cell_angle_alpha  75.53411
_cell_angle_beta   75.53411
_cell_angle_gamma  60.00000
_cell_volume       388.91439
_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
  Ca1 Ca 0.33340 0.33340 0.99979 1.00000
  Ca2 Ca 0.66654 0.66654 0.00038 1.00000
  Sm1 Sm 0.09288 0.41735 0.73771 1.00000
  Sm2 Sm 0.75206 0.09288 0.73771 1.00000
  Sm3 Sm 0.58265 0.24794 0.26229 1.00000
  Sm4 Sm 0.24794 0.90712 0.26229 1.00000
  Sm5 Sm 0.90712 0.58265 0.26229 1.00000
  Sm6 Sm 0.41735 0.75206 0.73771 1.00000
  Y1 Y 0.16641 0.16641 0.50078 1.00000
  Y2 Y 0.83359 0.83359 0.49922 1.00000
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