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Ca(SmY2)2

Alexandria ALEX

Alex-ID: agm005993902 · Space group: R-3m (#166)

Basic Information

Formula
Ca(SmY2)2
Alex-ID
agm005993902
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.09
ų
Cell a
3.6167
Å
Cell b
3.6167
Å
Cell c
21.0331
Å
α angle
85.07
°
β angle
85.07
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SmY2)2
Y
4.00 · 57.1%
Ca
1.00 · 14.3%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
0.0440
eV/atom
Corrected total energy
-36.9931
eV
Raw total energy
-36.9931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.4611
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C4_1076_spg166

Decomposition

SmY2 Ca

Computed at

2023-09-04 21:17:06

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: agm005993902).

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 agm005993902
data_agm005993902
_cell_length_a     3.61669
_cell_length_b     3.61669
_cell_length_c     21.03312
_cell_angle_alpha  85.06782
_cell_angle_beta   85.06782
_cell_angle_gamma  60.00000
_cell_volume       237.08626
_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
  Y1 Y 0.85633 0.85633 0.43101 1.00000
  Y2 Y 0.71762 0.71762 0.84713 1.00000
  Y3 Y 0.28238 0.28238 0.15287 1.00000
  Y4 Y 0.14367 0.14367 0.56899 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.56994 0.56994 0.29018 1.00000
  Sm2 Sm 0.43006 0.43006 0.70982 1.00000
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