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Ac5SmY4

Alexandria ALEX

Alex-ID: agm006114136 · Space group: C2/m (#12)

Basic Information

Formula
Ac5SmY4
Alex-ID
agm006114136
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.29
ų
Cell a
5.4871
Å
Cell b
10.8724
Å
Cell c
10.0479
Å
α angle
41.67
°
β angle
74.15
°
γ angle
75.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5SmY4
Ac
5.00 · 50.0%
Sm
1.00 · 10.0%
Y
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
0.0395
eV/atom
Corrected total energy
-50.7226
eV
Raw total energy
-50.7226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
14.1397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_275_spg12

Decomposition

Sm2Y7 SmY8 Ac

Computed at

2023-10-18 09:16:50

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: agm006114136).

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 agm006114136
data_agm006114136
_cell_length_a     5.48711
_cell_length_b     10.87238
_cell_length_c     10.04787
_cell_angle_alpha  41.67031
_cell_angle_beta   74.15433
_cell_angle_gamma  75.38391
_cell_volume       382.28830
_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 0.20025 0.89868 0.70081 1.00000
  Ac2 Ac 0.79975 0.10132 0.29919 1.00000
  Ac3 Ac 0.39948 0.30207 0.89897 1.00000
  Ac4 Ac 0.00000 0.50000 0.50000 1.00000
  Ac5 Ac 0.60052 0.69793 0.10103 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.60021 0.19890 0.60069 1.00000
  Y2 Y 0.19968 0.39912 0.20152 1.00000
  Y3 Y 0.80032 0.60088 0.79848 1.00000
  Y4 Y 0.39979 0.80110 0.39931 1.00000
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