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AcTb5Y12

Alexandria ALEX

Alex-ID: agm068612418 · Space group: C2/m (#12)

Basic Information

Formula
AcTb5Y12
Alex-ID
agm068612418
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
590.54
ų
Cell a
6.2716
Å
Cell b
6.2716
Å
Cell c
17.4631
Å
α angle
86.58
°
β angle
93.42
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb5Y12
Ac
1.00 · 5.6%
Tb
5.00 · 27.8%
Y
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-104.7371
eV
Raw total energy
-104.7371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
26.1731
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C12_64_spg8

Decomposition

Tb2Y7 Tb5Y Ac

Computed at

2024-12-06 10:38:48

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: agm068612418).

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 agm068612418
data_agm068612418
_cell_length_a     6.27157
_cell_length_b     6.27157
_cell_length_c     17.46309
_cell_angle_alpha  86.57829
_cell_angle_beta   93.42171
_cell_angle_gamma  59.99093
_cell_volume       590.53760
_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 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.16611 0.16611 0.00000 1.00000
  Tb3 Tb 0.83389 0.83389 0.00000 1.00000
  Tb4 Tb 0.66674 0.66674 0.50000 1.00000
  Tb5 Tb 0.33326 0.33326 0.50000 1.00000
  Y1 Y 0.11091 0.88909 0.83350 1.00000
  Y2 Y 0.88909 0.11091 0.16650 1.00000
  Y3 Y 0.39329 0.60671 0.67010 1.00000
  Y4 Y 0.60671 0.39329 0.32990 1.00000
  Y5 Y 0.05683 0.27966 0.67013 1.00000
  Y6 Y 0.27966 0.05683 0.32987 1.00000
  Y7 Y 0.72034 0.94317 0.67013 1.00000
  Y8 Y 0.94317 0.72034 0.32987 1.00000
  Y9 Y 0.22166 0.44514 0.16498 1.00000
  Y10 Y 0.55486 0.77834 0.16498 1.00000
  Y11 Y 0.44514 0.22166 0.83502 1.00000
  Y12 Y 0.77834 0.55486 0.83502 1.00000
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