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Ac9Yb2Th

Alexandria ALEX

Alex-ID: agm102040468 · Space group: P6/mmm (#191)

Basic Information

Formula
Ac9Yb2Th
Alex-ID
agm102040468
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
505.99
ų
Cell a
12.3780
Å
Cell b
12.3780
Å
Cell c
3.8132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac9Yb2Th
Ac
9.00 · 75.0%
Yb
2.00 · 16.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
0.0766
eV/atom
Corrected total energy
-46.5308
eV
Raw total energy
-46.5308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Ac2Yb Ac Th

Computed at

2025-05-21 14:10:25

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: agm102040468).

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 agm102040468
data_agm102040468
_cell_length_a     12.37797
_cell_length_b     12.37797
_cell_length_c     3.81323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99540
_cell_volume       505.99113
_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 0.67093 0.32907 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.67117 0.84212 0.00000 1.00000
  Ac5 Ac 0.32907 0.67093 0.00000 1.00000
  Ac6 Ac 0.84212 0.67117 0.00000 1.00000
  Ac7 Ac 0.32883 0.15788 0.00000 1.00000
  Ac8 Ac 0.00000 0.50000 0.50000 1.00000
  Ac9 Ac 0.15788 0.32883 0.00000 1.00000
  Yb1 Yb 0.83331 0.16669 0.50000 1.00000
  Yb2 Yb 0.16669 0.83331 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
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