Navigation

HEAS Data Platform · Materials Science Database

AcLa4In

Alexandria ALEX

Alex-ID: agm003739751 · Space group: P2_1/m (#11)

Basic Information

Formula
AcLa4In
Alex-ID
agm003739751
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
418.20
ų
Cell a
6.3952
Å
Cell b
7.2619
Å
Cell c
10.9006
Å
α angle
90.00
°
β angle
124.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa4In
Ac
2.00 · 16.7%
La
8.00 · 66.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.1475
eV/atom
Corrected total energy
-54.9455
eV
Raw total energy
-54.9455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.8651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_669_spg11

Decomposition

La3In AcLa11 Ac

Computed at

2022-05-04 15:15:05.816465

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: agm003739751).

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 agm003739751
data_agm003739751
_cell_length_a     6.39522
_cell_length_b     7.26195
_cell_length_c     10.90057
_cell_angle_alpha  90.00000
_cell_angle_beta   124.30086
_cell_angle_gamma  90.00000
_cell_volume       418.20107
_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 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  La1 La 0.49876 0.99314 0.65873 1.00000
  La2 La 0.50124 0.49314 0.34127 1.00000
  La3 La 0.50124 0.00686 0.34127 1.00000
  La4 La 0.49876 0.50686 0.65873 1.00000
  La5 La 0.00395 0.25000 0.66293 1.00000
  La6 La 0.99605 0.75000 0.33707 1.00000
  La7 La 0.00773 0.25000 0.01704 1.00000
  La8 La 0.99227 0.75000 0.98296 1.00000
  In1 In 0.98727 0.75000 0.65291 1.00000
  In2 In 0.01273 0.25000 0.34709 1.00000
Get direct link