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AcTb3Dy2

Alexandria ALEX

Alex-ID: agm003430652 · Space group: C2/m (#12)

Basic Information

Formula
AcTb3Dy2
Alex-ID
agm003430652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.91
ų
Cell a
3.5829
Å
Cell b
10.5134
Å
Cell c
11.7515
Å
α angle
108.66
°
β angle
98.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb3Dy2
Ac
2.00 · 16.7%
Tb
6.00 · 50.0%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
0.1436
eV/atom
Corrected total energy
-52.7021
eV
Raw total energy
-52.7021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
17.7626
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_878_spg12

Decomposition

TbDy5 Tb5Dy Ac

Computed at

2022-02-15 01:09:33.122641

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: agm003430652).

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 agm003430652
data_agm003430652
_cell_length_a     3.58291
_cell_length_b     10.51338
_cell_length_c     11.75146
_cell_angle_alpha  108.66435
_cell_angle_beta   98.76865
_cell_angle_gamma  90.00000
_cell_volume       413.91470
_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 0.31928 0.96257 0.63856 1.00000
  Ac2 Ac 0.68072 0.03743 0.36144 1.00000
  Tb1 Tb 0.30428 0.28928 0.60856 1.00000
  Tb2 Tb 0.06622 0.75269 0.13244 1.00000
  Tb3 Tb 0.43993 0.55569 0.87987 1.00000
  Tb4 Tb 0.69572 0.71072 0.39144 1.00000
  Tb5 Tb 0.56007 0.44431 0.12013 1.00000
  Tb6 Tb 0.93378 0.24731 0.86756 1.00000
  Dy1 Dy 0.30782 0.62377 0.61565 1.00000
  Dy2 Dy 0.69218 0.37623 0.38435 1.00000
  Dy3 Dy 0.93508 0.85148 0.87015 1.00000
  Dy4 Dy 0.06492 0.14852 0.12985 1.00000
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