Navigation

HEAS Data Platform · Materials Science Database

Ac3SmY2

Alexandria ALEX

Alex-ID: agm005640181 · Space group: Fddd (#70)

Basic Information

Formula
Ac3SmY2
Alex-ID
agm005640181
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
465.09
ų
Cell a
7.5787
Å
Cell b
6.5910
Å
Cell c
12.5903
Å
α angle
110.49
°
β angle
90.00
°
γ angle
125.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3SmY2
Ac
6.00 · 50.0%
Sm
2.00 · 16.7%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
0.0655
eV/atom
Corrected total energy
-59.1633
eV
Raw total energy
-59.1633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
22.7809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2331_spg70

Decomposition

SmY2 Ac

Computed at

2023-08-25 09:14:55.003521

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: agm005640181).

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 agm005640181
data_agm005640181
_cell_length_a     7.57874
_cell_length_b     6.59096
_cell_length_c     12.59027
_cell_angle_alpha  110.49073
_cell_angle_beta   90.00007
_cell_angle_gamma  125.09519
_cell_volume       465.09087
_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 0.37480 1.00000 0.75000 1.00000
  Ac2 Ac 0.62520 0.00000 0.25000 1.00000
  Ac3 Ac 0.95796 0.66632 0.91636 1.00000
  Ac4 Ac 0.29165 0.33367 0.58364 1.00000
  Ac5 Ac 0.70835 0.66633 0.41636 1.00000
  Ac6 Ac 0.04204 0.33368 0.08364 1.00000
  Sm1 Sm 0.12533 1.00000 0.25000 1.00000
  Sm2 Sm 0.87467 0.00000 0.75000 1.00000
  Y1 Y 0.20888 0.66709 0.41708 1.00000
  Y2 Y 0.45820 0.66709 0.91708 1.00000
  Y3 Y 0.54180 0.33291 0.08292 1.00000
  Y4 Y 0.79112 0.33291 0.58292 1.00000
Get direct link