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AcY6Th

Alexandria ALEX

Alex-ID: agm005759259 · Space group: C2/m (#12)

Basic Information

Formula
AcY6Th
Alex-ID
agm005759259
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.90
ų
Cell a
6.5893
Å
Cell b
6.8247
Å
Cell c
7.6443
Å
α angle
116.24
°
β angle
65.40
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY6Th
Ac
1.00 · 12.5%
Y
6.00 · 75.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2420
eV/atom
Formation energy
0.2371
eV/atom
Corrected total energy
-48.4123
eV
Raw total energy
-48.4123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_226_spg12

Decomposition

Y2Th Ac Y

Computed at

2023-07-25 08:06:36.700035

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: agm005759259).

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 agm005759259
data_agm005759259
_cell_length_a     6.58929
_cell_length_b     6.82466
_cell_length_c     7.64427
_cell_angle_alpha  116.23572
_cell_angle_beta   65.39824
_cell_angle_gamma  89.83856
_cell_volume       272.89891
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.07235 0.72800 0.45647 1.00000
  Y2 Y 0.54805 0.75962 0.51978 1.00000
  Y3 Y 0.45195 0.24038 0.48022 1.00000
  Y4 Y 0.92765 0.27200 0.54353 1.00000
  Y5 Y 0.50025 0.74623 0.00057 1.00000
  Y6 Y 0.49975 0.25377 0.99943 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
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