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AcDy7In4

Alexandria ALEX

Alex-ID: agm003669151 · Space group: C2/m (#12)

Basic Information

Formula
AcDy7In4
Alex-ID
agm003669151
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.76
ų
Cell a
5.8258
Å
Cell b
9.4180
Å
Cell c
7.7096
Å
α angle
77.15
°
β angle
67.80
°
γ angle
71.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy7In4
Ac
1.00 · 8.3%
Dy
7.00 · 58.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
-0.0514
eV/atom
Corrected total energy
-48.0298
eV
Raw total energy
-48.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.4621
Total magnetisation
0.0576
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Ac4DyIn3 Dy2In Ac

Computed at

2022-04-20 08:38:12.870188

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: agm003669151).

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 agm003669151
data_agm003669151
_cell_length_a     5.82580
_cell_length_b     9.41796
_cell_length_c     7.70960
_cell_angle_alpha  77.15479
_cell_angle_beta   67.80081
_cell_angle_gamma  71.98342
_cell_volume       369.76426
_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 0.00000 1.00000
  Dy1 Dy 0.78615 0.87647 0.55124 1.00000
  Dy2 Dy 0.21385 0.12353 0.44876 1.00000
  Dy3 Dy 0.06113 0.60928 0.26845 1.00000
  Dy4 Dy 0.93887 0.39072 0.73155 1.00000
  Dy5 Dy 0.29636 0.63689 0.77039 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.70364 0.36311 0.22961 1.00000
  In1 In 0.56265 0.23476 0.63994 1.00000
  In2 In 0.43735 0.76524 0.36006 1.00000
  In3 In 0.68528 0.66878 0.96066 1.00000
  In4 In 0.31472 0.33122 0.03934 1.00000
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