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Ac3TbY2

Alexandria ALEX

Alex-ID: agm005776649 · Space group: Fddd (#70)

Basic Information

Formula
Ac3TbY2
Alex-ID
agm005776649
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
461.19
ų
Cell a
7.5627
Å
Cell b
6.5667
Å
Cell c
12.5602
Å
α angle
110.42
°
β angle
90.00
°
γ angle
125.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3TbY2
Ac
6.00 · 50.0%
Tb
2.00 · 16.7%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
0.0734
eV/atom
Corrected total energy
-58.8863
eV
Raw total energy
-58.8863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
23.7817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2331_spg70

Decomposition

Tb2Y7 Tb5Y Ac

Computed at

2023-08-25 09:16:15.821625

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: agm005776649).

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 agm005776649
data_agm005776649
_cell_length_a     7.56274
_cell_length_b     6.56669
_cell_length_c     12.56025
_cell_angle_alpha  110.42110
_cell_angle_beta   90.00006
_cell_angle_gamma  125.15871
_cell_volume       461.19289
_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 0.37522 1.00000 0.75000 1.00000
  Ac2 Ac 0.62478 0.00000 0.25000 1.00000
  Ac3 Ac 0.95842 0.66694 0.91678 1.00000
  Ac4 Ac 0.29148 0.33305 0.58322 1.00000
  Ac5 Ac 0.70852 0.66695 0.41678 1.00000
  Ac6 Ac 0.04158 0.33306 0.08322 1.00000
  Tb1 Tb 0.12494 1.00000 0.25000 1.00000
  Tb2 Tb 0.87506 0.00000 0.75000 1.00000
  Y1 Y 0.20818 0.66615 0.41631 1.00000
  Y2 Y 0.45796 0.66615 0.91631 1.00000
  Y3 Y 0.54204 0.33385 0.08369 1.00000
  Y4 Y 0.79182 0.33385 0.58369 1.00000
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