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CaSm8Y3

Alexandria ALEX

Alex-ID: agm006010199 · Space group: I-42m (#121)

Basic Information

Formula
CaSm8Y3
Alex-ID
agm006010199
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
463.60
ų
Cell a
8.6603
Å
Cell b
8.6603
Å
Cell c
8.6603
Å
α angle
91.10
°
β angle
119.37
°
γ angle
119.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm8Y3
Ca
1.00 · 8.3%
Sm
8.00 · 66.7%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.6405
eV/atom
Formation energy
0.6372
eV/atom
Corrected total energy
-51.5330
eV
Raw total energy
-51.5330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9856
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB3C8_184_spg121

Decomposition

Sm2Y Ca Sm

Computed at

2023-09-07 20:13:28.571742

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: agm006010199).

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 agm006010199
data_agm006010199
_cell_length_a     8.66029
_cell_length_b     8.66029
_cell_length_c     8.66029
_cell_angle_alpha  91.10259
_cell_angle_beta   119.36547
_cell_angle_gamma  119.36548
_cell_volume       463.59686
_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 0.53408 0.31689 0.31689 1.00000
  Sm2 Sm 0.46592 0.78281 0.78281 1.00000
  Sm3 Sm 0.00000 0.68311 0.21719 1.00000
  Sm4 Sm 0.00000 0.21719 0.68311 1.00000
  Sm5 Sm 0.28175 0.41907 0.41907 1.00000
  Sm6 Sm 0.71825 0.13731 0.13731 1.00000
  Sm7 Sm 0.00000 0.58093 0.86269 1.00000
  Sm8 Sm 0.00000 0.86269 0.58093 1.00000
  Y1 Y 0.50000 0.75000 0.25000 1.00000
  Y2 Y 0.50000 0.25000 0.75000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
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