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Ac4DyIn3

Alexandria ALEX

Alex-ID: agm017602812 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ac4DyIn3
Alex-ID
agm017602812
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
562.94
ų
Cell a
9.8705
Å
Cell b
9.8705
Å
Cell c
9.8788
Å
α angle
83.84
°
β angle
96.16
°
γ angle
38.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4DyIn3
Ac
8.00 · 50.0%
Dy
2.00 · 12.5%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3518
eV/atom
Corrected total energy
-64.3211
eV
Raw total energy
-64.3211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
16.8082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_766_spg1

Decomposition

Ac4DyIn3

Computed at

2025-02-05 10:52:50

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: agm017602812).

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 agm017602812
data_agm017602812
_cell_length_a     9.87050
_cell_length_b     9.87050
_cell_length_c     9.87885
_cell_angle_alpha  83.83673
_cell_angle_beta   96.16327
_cell_angle_gamma  38.24909
_cell_volume       562.94209
_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 0.41335 0.77870 0.63520 1.00000
  Ac2 Ac 0.58665 0.22130 0.36480 1.00000
  Ac3 Ac 0.72090 0.91427 0.80785 1.00000
  Ac4 Ac 0.08573 0.27910 0.80785 1.00000
  Ac5 Ac 0.27910 0.08573 0.19215 1.00000
  Ac6 Ac 0.91427 0.72090 0.19215 1.00000
  Ac7 Ac 0.77870 0.41335 0.36480 1.00000
  Ac8 Ac 0.22130 0.58665 0.63520 1.00000
  Dy1 Dy 0.24975 0.75025 0.99997 1.00000
  Dy2 Dy 0.75025 0.24975 0.00003 1.00000
  In1 In 0.25003 0.25003 0.50000 1.00000
  In2 In 0.74997 0.74997 0.50000 1.00000
  In3 In 0.34673 0.34673 0.00000 1.00000
  In4 In 0.65327 0.65327 0.00000 1.00000
  In5 In 0.15381 0.84619 0.30689 1.00000
  In6 In 0.84619 0.15381 0.69311 1.00000
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