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Ca(Sm2Y)4

Alexandria ALEX

Alex-ID: agm006045274 · Space group: C2/m (#12)

Basic Information

Formula
Ca(Sm2Y)4
Alex-ID
agm006045274
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.64
ų
Cell a
5.1289
Å
Cell b
6.2847
Å
Cell c
16.6088
Å
α angle
108.31
°
β angle
81.12
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Sm2Y)4
Ca
1.00 · 7.7%
Sm
8.00 · 61.5%
Y
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
0.0417
eV/atom
Corrected total energy
-65.1009
eV
Raw total energy
-65.1009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
19.2243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_170_spg12

Decomposition

Sm2Y Ca

Computed at

2023-08-30 07:33:59.841273

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: agm006045274).

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 agm006045274
data_agm006045274
_cell_length_a     5.12891
_cell_length_b     6.28465
_cell_length_c     16.60881
_cell_angle_alpha  108.31335
_cell_angle_beta   81.11782
_cell_angle_gamma  65.91761
_cell_volume       438.64484
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.45821 0.77464 0.30895 1.00000
  Sm2 Sm 0.54179 0.22536 0.69105 1.00000
  Sm3 Sm 0.61288 0.69360 0.08064 1.00000
  Sm4 Sm 0.38712 0.30640 0.91936 1.00000
  Sm5 Sm 0.92314 0.53885 0.61487 1.00000
  Sm6 Sm 0.07686 0.46115 0.38513 1.00000
  Sm7 Sm 0.84267 0.08020 0.23446 1.00000
  Sm8 Sm 0.15733 0.91980 0.76554 1.00000
  Y1 Y 0.30940 0.84337 0.53783 1.00000
  Y2 Y 0.69060 0.15663 0.46217 1.00000
  Y3 Y 0.77923 0.60051 0.84103 1.00000
  Y4 Y 0.22077 0.39949 0.15897 1.00000
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