Navigation

HEAS Data Platform · Materials Science Database

Ac3Sm2Y5

Alexandria ALEX

Alex-ID: agm005623936 · Space group: P-1 (#2)

Basic Information

Formula
Ac3Sm2Y5
Alex-ID
agm005623936
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
721.41
ų
Cell a
9.8137
Å
Cell b
9.7827
Å
Cell c
9.8173
Å
α angle
106.94
°
β angle
106.73
°
γ angle
114.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sm2Y5
Ac
6.00 · 30.0%
Sm
4.00 · 20.0%
Y
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
0.0486
eV/atom
Corrected total energy
-107.2037
eV
Raw total energy
-107.2037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
31.4122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_281_spg15

Decomposition

Sm2Y7 SmY2 Ac

Computed at

2023-06-25 22:27:07.247621

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: agm005623936).

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 agm005623936
data_agm005623936
_cell_length_a     9.81372
_cell_length_b     9.78270
_cell_length_c     9.81726
_cell_angle_alpha  106.94411
_cell_angle_beta   106.72842
_cell_angle_gamma  114.80175
_cell_volume       721.41427
_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 0.17674 0.02307 0.94520 1.00000
  Ac2 Ac 0.82327 0.97691 0.05480 1.00000
  Ac3 Ac 0.62844 0.37697 0.25102 1.00000
  Ac4 Ac 0.37155 0.62303 0.74898 1.00000
  Ac5 Ac 0.12901 0.87178 0.25398 1.00000
  Ac6 Ac 0.87098 0.12822 0.74602 1.00000
  Sm1 Sm 0.72265 0.67212 0.64855 1.00000
  Sm2 Sm 0.27736 0.32789 0.35145 1.00000
  Sm3 Sm 0.52292 0.07861 0.84210 1.00000
  Sm4 Sm 0.47709 0.92140 0.15790 1.00000
  Y1 Y 0.32658 0.48060 0.05296 1.00000
  Y2 Y 0.67342 0.51940 0.94704 1.00000
  Y3 Y 0.07320 0.72327 0.54688 1.00000
  Y4 Y 0.57466 0.22952 0.55172 1.00000
  Y5 Y 0.92679 0.27671 0.45312 1.00000
  Y6 Y 0.42534 0.77048 0.44828 1.00000
  Y7 Y 0.01818 0.57052 0.84578 1.00000
  Y8 Y 0.98182 0.42947 0.15421 1.00000
  Y9 Y 0.22702 0.17642 0.64884 1.00000
  Y10 Y 0.77298 0.82358 0.35117 1.00000
Get direct link