Navigation

HEAS Data Platform · Materials Science Database

Ac8Y4Sc

Alexandria ALEX

Alex-ID: agm098136294 · Space group: Cm (#8)

Basic Information

Formula
Ac8Y4Sc
Alex-ID
agm098136294
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
513.56
ų
Cell a
3.8237
Å
Cell b
12.6085
Å
Cell c
12.3063
Å
α angle
61.50
°
β angle
90.01
°
γ angle
81.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Y4Sc
Ac
8.00 · 61.5%
Y
4.00 · 30.8%
Sc
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
0.0856
eV/atom
Corrected total energy
-63.9384
eV
Raw total energy
-63.9384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

Ac Y Sc

Computed at

2025-06-18 18:18:18

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: agm098136294).

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 agm098136294
data_agm098136294
_cell_length_a     3.82370
_cell_length_b     12.60854
_cell_length_c     12.30629
_cell_angle_alpha  61.50299
_cell_angle_beta   90.00792
_cell_angle_gamma  81.26291
_cell_volume       513.56378
_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 0.96399 0.14885 0.25481 1.00000
  Ac2 Ac 0.15761 0.76158 0.17064 1.00000
  Ac3 Ac 0.23253 0.61156 0.68110 1.00000
  Ac4 Ac 0.42568 0.22540 0.55397 1.00000
  Ac5 Ac 0.61375 0.84937 0.39631 1.00000
  Ac6 Ac 0.81101 0.45461 0.24074 1.00000
  Ac7 Ac 0.88908 0.29979 0.81525 1.00000
  Ac8 Ac 0.67828 0.72048 0.89711 1.00000
  Y1 Y 0.03787 0.00112 0.84692 1.00000
  Y2 Y 0.33582 0.40511 0.01067 1.00000
  Y3 Y 0.77543 0.52645 0.47820 1.00000
  Y4 Y 0.06613 0.94388 0.59748 1.00000
  Sc1 Sc 0.51280 0.05179 0.05680 1.00000
Get direct link