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AcLa5In3

Alexandria ALEX

Alex-ID: agm003568058 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
AcLa5In3
Alex-ID
agm003568058
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
601.46
ų
Cell a
7.2041
Å
Cell b
9.8189
Å
Cell c
9.8183
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5In3
Ac
2.00 · 11.1%
La
10.00 · 55.6%
In
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.3360
eV/atom
Corrected total energy
-80.1568
eV
Raw total energy
-80.1568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.1457
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

La5In3 Ac

Computed at

2022-03-24 22:39:49.008020

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: agm003568058).

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 agm003568058
data_agm003568058
_cell_length_a     7.20415
_cell_length_b     9.81888
_cell_length_c     9.81832
_cell_angle_alpha  120.00192
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       601.45614
_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
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.66597 0.33194 1.00000
  La2 La 0.50000 0.33403 0.66806 1.00000
  La3 La 0.00000 0.33403 0.66806 1.00000
  La4 La 0.50000 0.66597 0.33194 1.00000
  La5 La 0.75000 0.66325 0.66296 1.00000
  La6 La 0.75000 0.00029 0.33704 1.00000
  La7 La 0.75000 0.33648 0.00000 1.00000
  La8 La 0.25000 0.33675 0.33704 1.00000
  La9 La 0.25000 0.99971 0.66296 1.00000
  La10 La 0.25000 0.66352 1.00000 1.00000
  In1 In 0.75000 0.33408 0.33413 1.00000
  In2 In 0.75000 0.99995 0.66587 1.00000
  In3 In 0.75000 0.66591 1.00000 1.00000
  In4 In 0.25000 0.66592 0.66587 1.00000
  In5 In 0.25000 0.00005 0.33413 1.00000
  In6 In 0.25000 0.33409 0.00000 1.00000
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