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AcTb2DyY5

Alexandria ALEX

Alex-ID: agm005154245 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcTb2DyY5
Alex-ID
agm005154245
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
623.64
ų
Cell a
5.5711
Å
Cell b
12.2570
Å
Cell c
9.3783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb2DyY5
Ac
2.00 · 11.1%
Tb
4.00 · 22.2%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
0.1582
eV/atom
Corrected total energy
-97.7366
eV
Raw total energy
-97.7366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
25.7091
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_269_spg36

Decomposition

Tb2Y7 Tb5Dy Ac DyY5

Computed at

2023-01-19 18:10:34.639561

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: agm005154245).

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 agm005154245
data_agm005154245
_cell_length_a     5.57113
_cell_length_b     12.25696
_cell_length_c     9.37825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.13604
_cell_volume       623.63820
_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 0.60258 0.20517 0.92979 1.00000
  Ac2 Ac 0.39742 0.79483 0.42979 1.00000
  Tb1 Tb 0.88642 0.77283 0.78209 1.00000
  Tb2 Tb 0.16925 0.33850 0.68051 1.00000
  Tb3 Tb 0.11358 0.22717 0.28209 1.00000
  Tb4 Tb 0.83075 0.66150 0.18051 1.00000
  Dy1 Dy 0.76025 0.52051 0.53835 1.00000
  Dy2 Dy 0.23975 0.47949 0.03835 1.00000
  Y1 Y 0.39565 0.79129 0.03044 1.00000
  Y2 Y 0.74284 0.48569 0.86731 1.00000
  Y3 Y 0.47560 0.95120 0.74793 1.00000
  Y4 Y 0.30870 0.61740 0.72724 1.00000
  Y5 Y 0.00780 0.01560 0.52033 1.00000
  Y6 Y 0.60435 0.20871 0.53044 1.00000
  Y7 Y 0.25716 0.51431 0.36731 1.00000
  Y8 Y 0.52440 0.04880 0.24793 1.00000
  Y9 Y 0.69130 0.38260 0.22724 1.00000
  Y10 Y 0.99220 0.98440 0.02033 1.00000
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