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AcTbDy2Ho

Alexandria ALEX

Alex-ID: agm005000481 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcTbDy2Ho
Alex-ID
agm005000481
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
340.87
ų
Cell a
5.8077
Å
Cell b
6.3615
Å
Cell c
9.7419
Å
α angle
71.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbDy2Ho
Ac
2.00 · 20.0%
Tb
2.00 · 20.0%
Dy
4.00 · 40.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-44.6035
eV
Raw total energy
-44.6035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
17.4868
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Tb2DyHo6 Tb2Ho TbDy5 Ac

Computed at

2022-08-05 02:35:26.204612

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: agm005000481).

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 agm005000481
data_agm005000481
_cell_length_a     5.80766
_cell_length_b     6.36152
_cell_length_c     9.74189
_cell_angle_alpha  71.27561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.87044
_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 0.75000 0.56918 0.20013 1.00000
  Ac2 Ac 0.25000 0.43082 0.79987 1.00000
  Tb1 Tb 0.25000 0.83693 0.00055 1.00000
  Tb2 Tb 0.75000 0.16307 0.99945 1.00000
  Dy1 Dy 0.75000 0.77681 0.79339 1.00000
  Dy2 Dy 0.25000 0.22319 0.20661 1.00000
  Dy3 Dy 0.25000 0.03669 0.59477 1.00000
  Dy4 Dy 0.75000 0.96331 0.40523 1.00000
  Ho1 Ho 0.75000 0.36471 0.59608 1.00000
  Ho2 Ho 0.25000 0.63529 0.40392 1.00000
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