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AcTbY3

Alexandria ALEX

Alex-ID: agm005740604 · Space group: C2/m (#12)

Basic Information

Formula
AcTbY3
Alex-ID
agm005740604
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.67
ų
Cell a
5.1458
Å
Cell b
11.0285
Å
Cell c
7.2929
Å
α angle
59.88
°
β angle
90.00
°
γ angle
103.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbY3
Ac
2.00 · 20.0%
Tb
2.00 · 20.0%
Y
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
0.0465
eV/atom
Corrected total energy
-55.7945
eV
Raw total energy
-55.7945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
15.5957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4855_spg12

Decomposition

Tb2Y7 Tb5Y Ac

Computed at

2023-07-08 03:54:28.616324

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: agm005740604).

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 agm005740604
data_agm005740604
_cell_length_a     5.14578
_cell_length_b     11.02848
_cell_length_c     7.29292
_cell_angle_alpha  59.88256
_cell_angle_beta   89.99547
_cell_angle_gamma  103.52312
_cell_volume       344.66644
_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 0.41930 0.87164 0.36556 1.00000
  Ac2 Ac 0.62468 0.28244 0.05600 1.00000
  Tb1 Tb 0.22213 0.47760 0.65355 1.00000
  Tb2 Tb 0.82185 0.67648 0.76799 1.00000
  Y1 Y 0.02165 0.07612 0.46949 1.00000
  Y2 Y 0.42231 0.87771 0.86205 1.00000
  Y3 Y 0.62165 0.27637 0.55951 1.00000
  Y4 Y 0.02231 0.07795 0.95207 1.00000
  Y5 Y 0.22534 0.48368 0.16061 1.00000
  Y6 Y 0.81862 0.67040 0.26095 1.00000
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