Navigation

HEAS Data Platform · Materials Science Database

La4AlOs2

Alexandria ALEX

Alex-ID: agm012899063 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La4AlOs2
Alex-ID
agm012899063
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
837.90
ų
Cell a
4.2443
Å
Cell b
12.9233
Å
Cell c
15.2760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4AlOs2
La
16.00 · 57.1%
Al
4.00 · 14.3%
Os
8.00 · 28.6%

Energy & Stability

Energy above hull
0.1968
eV/atom
Formation energy
-0.0785
eV/atom
Corrected total energy
-185.8570
eV
Raw total energy
-185.8570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
16.6065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

LaAl2Os La7Os3

Computed at

2024-05-28 11:36:32.592289

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: agm012899063).

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 agm012899063
data_agm012899063
_cell_length_a     4.24429
_cell_length_b     12.92333
_cell_length_c     15.27605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       837.89747
_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
  La1 La 0.25000 0.58383 0.57203 1.00000
  La2 La 0.75000 0.41617 0.42797 1.00000
  La3 La 0.25000 0.08383 0.92797 1.00000
  La4 La 0.75000 0.91617 0.07203 1.00000
  La5 La 0.25000 0.47255 0.21224 1.00000
  La6 La 0.75000 0.52745 0.78776 1.00000
  La7 La 0.25000 0.97255 0.28776 1.00000
  La8 La 0.75000 0.02745 0.71224 1.00000
  La9 La 0.25000 0.88079 0.52748 1.00000
  La10 La 0.75000 0.11921 0.47252 1.00000
  La11 La 0.25000 0.38079 0.97252 1.00000
  La12 La 0.75000 0.61921 0.02748 1.00000
  La13 La 0.75000 0.70508 0.34488 1.00000
  La14 La 0.25000 0.29492 0.65512 1.00000
  La15 La 0.75000 0.20508 0.15512 1.00000
  La16 La 0.25000 0.79492 0.84488 1.00000
  Al1 Al 0.75000 0.26046 0.82829 1.00000
  Al2 Al 0.25000 0.73954 0.17171 1.00000
  Al3 Al 0.75000 0.76046 0.67171 1.00000
  Al4 Al 0.25000 0.23954 0.32829 1.00000
  Os1 Os 0.25000 0.56080 0.38066 1.00000
  Os2 Os 0.75000 0.43920 0.61934 1.00000
  Os3 Os 0.25000 0.06080 0.11934 1.00000
  Os4 Os 0.75000 0.93920 0.88066 1.00000
  Os5 Os 0.75000 0.91368 0.39860 1.00000
  Os6 Os 0.25000 0.08632 0.60140 1.00000
  Os7 Os 0.75000 0.41368 0.10140 1.00000
  Os8 Os 0.25000 0.58632 0.89860 1.00000
Get direct link