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Ca(Sm3Y)2

Alexandria ALEX

Alex-ID: agm005659619 · Space group: P-1 (#2)

Basic Information

Formula
Ca(Sm3Y)2
Alex-ID
agm005659619
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
612.51
ų
Cell a
7.2768
Å
Cell b
13.0949
Å
Cell c
13.1267
Å
α angle
136.96
°
β angle
46.12
°
γ angle
123.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Sm3Y)2
Ca
2.00 · 11.1%
Sm
12.00 · 66.7%
Y
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-85.7936
eV
Raw total energy
-85.7936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
24.8267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1982_spg2

Decomposition

Sm2Y Ca Sm

Computed at

2023-07-06 16:54:29.243183

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: agm005659619).

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 agm005659619
data_agm005659619
_cell_length_a     7.27681
_cell_length_b     13.09491
_cell_length_c     13.12672
_cell_angle_alpha  136.95884
_cell_angle_beta   46.12112
_cell_angle_gamma  123.64177
_cell_volume       612.50573
_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 0.30852 0.11309 0.94379 1.00000
  Ca2 Ca 0.69148 0.88691 0.05621 1.00000
  Sm1 Sm 0.14223 0.77142 0.59869 1.00000
  Sm2 Sm 0.96692 0.44792 0.28121 1.00000
  Sm3 Sm 0.85777 0.22858 0.40131 1.00000
  Sm4 Sm 0.03308 0.55208 0.71879 1.00000
  Sm5 Sm 0.75638 0.99740 0.49140 1.00000
  Sm6 Sm 0.58231 0.66200 0.16654 1.00000
  Sm7 Sm 0.24362 0.00260 0.50860 1.00000
  Sm8 Sm 0.41769 0.33800 0.83346 1.00000
  Sm9 Sm 0.19284 0.88496 0.05741 1.00000
  Sm10 Sm 0.35904 0.22507 0.38942 1.00000
  Sm11 Sm 0.80716 0.11504 0.94259 1.00000
  Sm12 Sm 0.64096 0.77493 0.61058 1.00000
  Y1 Y 0.52714 0.55184 0.71769 1.00000
  Y2 Y 0.92772 0.33701 0.83022 1.00000
  Y3 Y 0.47286 0.44816 0.28231 1.00000
  Y4 Y 0.07228 0.66299 0.16978 1.00000
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