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AcCeIn5

Alexandria ALEX

Alex-ID: agm005806514 · Space group: P4/mmm (#123)

Basic Information

Formula
AcCeIn5
Alex-ID
agm005806514
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.20
ų
Cell a
5.4124
Å
Cell b
5.4124
Å
Cell c
7.4485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeIn5
Ac
1.00 · 14.3%
Ce
1.00 · 14.3%
In
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2905
eV/atom
Formation energy
-0.1220
eV/atom
Corrected total energy
-24.7448
eV
Raw total energy
-24.7448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.3728
Total magnetisation
0.7356
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

AcIn2 CeIn3

Computed at

2023-07-14 06:09:00.474516

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: agm005806514).

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 agm005806514
data_agm005806514
_cell_length_a     5.41241
_cell_length_b     5.41242
_cell_length_c     7.44853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.19905
_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 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.77459 1.00000
  In2 In 0.00000 0.50000 0.22541 1.00000
  In3 In 0.50000 0.00000 0.77460 1.00000
  In4 In 0.50000 0.00000 0.22540 1.00000
  In5 In 0.50000 0.50000 0.50000 1.00000
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