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Ac(SmY)2

Alexandria ALEX

Alex-ID: agm003393014 · Space group: Fddd (#70)

Basic Information

Formula
Ac(SmY)2
Alex-ID
agm003393014
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
376.45
ų
Cell a
8.9518
Å
Cell b
8.9518
Å
Cell c
11.9905
Å
α angle
91.75
°
β angle
91.75
°
γ angle
156.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(SmY)2
Ac
2.00 · 20.0%
Sm
4.00 · 40.0%
Y
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4099
eV/atom
Formation energy
0.4054
eV/atom
Corrected total energy
-48.9090
eV
Raw total energy
-48.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9406
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_1578_spg70

Decomposition

Sm2Y SmY2 Ac

Computed at

2022-02-12 02:35:31.502437

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: agm003393014).

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 agm003393014
data_agm003393014
_cell_length_a     8.95178
_cell_length_b     8.95178
_cell_length_c     11.99048
_cell_angle_alpha  91.75181
_cell_angle_beta   91.75181
_cell_angle_gamma  156.65073
_cell_volume       376.44792
_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
  Ac1 Ac 0.75000 0.25000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.42191 0.57809 0.50000 1.00000
  Sm2 Sm 0.17191 0.82809 0.00000 1.00000
  Sm3 Sm 0.07809 0.92191 0.50000 1.00000
  Sm4 Sm 0.82809 0.17191 0.00000 1.00000
  Y1 Y 0.12500 0.37500 0.75000 1.00000
  Y2 Y 0.62500 0.37500 0.25000 1.00000
  Y3 Y 0.62500 0.37500 0.75000 1.00000
  Y4 Y 0.62500 0.87500 0.25000 1.00000
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