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AcLuIn

Alexandria ALEX

Alex-ID: agm095947926 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcLuIn
Alex-ID
agm095947926
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
203.47
ų
Cell a
4.9319
Å
Cell b
4.9319
Å
Cell c
8.3650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLuIn
Ac
2.00 · 33.3%
Lu
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.2974
eV/atom
Corrected total energy
-24.5824
eV
Raw total energy
-24.5824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.5959
Total magnetisation
1.5684
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

Lu2In Ac5In3 Ac

Computed at

2025-04-13 22:38:54

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: agm095947926).

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 agm095947926
data_agm095947926
_cell_length_a     4.93194
_cell_length_b     4.93194
_cell_length_c     8.36502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.47113
_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 0.50000 0.15078 1.00000
  Ac2 Ac 0.50000 0.00000 0.84922 1.00000
  Lu1 Lu 0.00000 0.00000 0.50000 1.00000
  Lu2 Lu 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.73555 1.00000
  In2 In 0.50000 0.00000 0.26445 1.00000
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