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Ac(TbY)4

Alexandria ALEX

Alex-ID: agm003596495 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(TbY)4
Alex-ID
agm003596495
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
300.34
ų
Cell a
5.1041
Å
Cell b
8.0842
Å
Cell c
8.0842
Å
α angle
84.28
°
β angle
71.60
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(TbY)4
Ac
1.00 · 11.1%
Tb
4.00 · 44.4%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
0.0355
eV/atom
Corrected total energy
-48.1709
eV
Raw total energy
-48.1709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Tb2Y7 Tb5Y Ac

Computed at

2022-04-06 02:01:26.763218

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: agm003596495).

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 agm003596495
data_agm003596495
_cell_length_a     5.10414
_cell_length_b     8.08423
_cell_length_c     8.08423
_cell_angle_alpha  84.28058
_cell_angle_beta   71.59782
_cell_angle_gamma  71.59782
_cell_volume       300.33666
_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
  Tb1 Tb 0.66286 0.33704 0.33725 1.00000
  Tb2 Tb 0.33714 0.66296 0.66275 1.00000
  Tb3 Tb 0.00011 0.66275 0.33704 1.00000
  Tb4 Tb 0.99989 0.33725 0.66296 1.00000
  Y1 Y 0.67010 0.65968 0.00012 1.00000
  Y2 Y 0.32990 0.34032 0.99988 1.00000
  Y3 Y 0.67022 0.99988 0.65968 1.00000
  Y4 Y 0.32978 0.00012 0.34032 1.00000
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