Navigation

HEAS Data Platform · Materials Science Database

Ac2LaSb3

Alexandria ALEX

Alex-ID: agm034402585 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2LaSb3
Alex-ID
agm034402585
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.97
ų
Cell a
10.6095
Å
Cell b
10.6095
Å
Cell c
10.6095
Å
α angle
154.13
°
β angle
154.13
°
γ angle
36.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaSb3
Ac
2.00 · 33.3%
La
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.2281
eV/atom
Corrected total energy
-32.8798
eV
Raw total energy
-32.8798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

LaSb AcSb

Computed at

2025-04-01 18:31:30

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: agm034402585).

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 agm034402585
data_agm034402585
_cell_length_a     10.60952
_cell_length_b     10.60952
_cell_length_c     10.60952
_cell_angle_alpha  154.13444
_cell_angle_beta   154.13444
_cell_angle_gamma  36.90422
_cell_volume       226.97344
_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 0.33361 0.33361 0.00000 1.00000
  Ac2 Ac 0.66639 0.66639 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.16400 0.16400 0.00000 1.00000
  Sb3 Sb 0.83600 0.83600 0.00000 1.00000
Get direct link