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Ac8Tb2Y3

Alexandria ALEX

Alex-ID: agm005604466 · Space group: P-1 (#2)

Basic Information

Formula
Ac8Tb2Y3
Alex-ID
agm005604466
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
516.69
ų
Cell a
6.6166
Å
Cell b
8.5470
Å
Cell c
10.1958
Å
α angle
64.85
°
β angle
83.90
°
γ angle
82.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Tb2Y3
Ac
8.00 · 61.5%
Tb
2.00 · 15.4%
Y
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-60.8171
eV
Raw total energy
-60.8171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_198_spg2

Decomposition

Tb2Y7 Tb5Y Ac

Computed at

2023-06-16 18:18:53.283363

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: agm005604466).

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 agm005604466
data_agm005604466
_cell_length_a     6.61661
_cell_length_b     8.54696
_cell_length_c     10.19579
_cell_angle_alpha  64.85294
_cell_angle_beta   83.90404
_cell_angle_gamma  82.53886
_cell_volume       516.68617
_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 0.23349 0.53740 0.07972 1.00000
  Ac2 Ac 0.76651 0.46260 0.92028 1.00000
  Ac3 Ac 0.15751 0.69350 0.38708 1.00000
  Ac4 Ac 0.84249 0.30650 0.61292 1.00000
  Ac5 Ac 0.08068 0.84819 0.69395 1.00000
  Ac6 Ac 0.30937 0.37191 0.77271 1.00000
  Ac7 Ac 0.69063 0.62809 0.22729 1.00000
  Ac8 Ac 0.91932 0.15181 0.30605 1.00000
  Tb1 Tb 0.61271 0.77838 0.53916 1.00000
  Tb2 Tb 0.38729 0.22162 0.46084 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.46134 0.07336 0.15439 1.00000
  Y3 Y 0.53866 0.92664 0.84561 1.00000
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