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AcLaIn

Alexandria ALEX

Alex-ID: agm070335366 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
AcLaIn
Alex-ID
agm070335366
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.76
ų
Cell a
9.6211
Å
Cell b
9.6211
Å
Cell c
9.6211
Å
α angle
149.95
°
β angle
149.95
°
γ angle
43.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaIn
Ac
2.00 · 33.3%
La
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.2943
eV/atom
Corrected total energy
-25.3767
eV
Raw total energy
-25.3767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
8.6203
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_594_spg71

Decomposition

La5In3 Ac4LaIn3 Ac

Computed at

2025-04-15 01:07:08

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: agm070335366).

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 agm070335366
data_agm070335366
_cell_length_a     9.62109
_cell_length_b     9.62109
_cell_length_c     9.62109
_cell_angle_alpha  149.94804
_cell_angle_beta   149.94804
_cell_angle_gamma  43.01768
_cell_volume       222.76420
_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 0.68014 0.68014 0.00000 1.00000
  Ac2 Ac 0.31986 0.31986 0.00000 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  In1 In 0.13059 0.13059 0.00000 1.00000
  In2 In 0.86941 0.86941 0.00000 1.00000
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