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La3In2Os

Alexandria ALEX

Alex-ID: agm014780552 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La3In2Os
Alex-ID
agm014780552
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
707.66
ų
Cell a
4.7667
Å
Cell b
11.1961
Å
Cell c
13.2598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3In2Os
La
12.00 · 50.0%
In
8.00 · 33.3%
Os
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.3116
eV/atom
Corrected total energy
-133.6832
eV
Raw total energy
-133.6831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
21.3430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1909_spg14

Decomposition

La4InOs LaIn Os

Computed at

2025-04-14 03:55:14

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: agm014780552).

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 agm014780552
data_agm014780552
_cell_length_a     4.76671
_cell_length_b     11.19614
_cell_length_c     13.25983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       707.66050
_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 0.00000 0.39613 0.69612 1.00000
  La2 La 0.50000 0.60363 0.80386 1.00000
  La3 La 0.50000 0.89613 0.30388 1.00000
  La4 La 0.00000 0.10363 0.19614 1.00000
  La5 La 0.00000 0.72740 0.48618 1.00000
  La6 La 0.50000 0.27232 0.01385 1.00000
  La7 La 0.50000 0.22740 0.51382 1.00000
  La8 La 0.00000 0.77232 0.98615 1.00000
  La9 La 0.00000 0.45448 0.35859 1.00000
  La10 La 0.50000 0.54530 0.14141 1.00000
  La11 La 0.50000 0.95448 0.64141 1.00000
  La12 La 0.00000 0.04530 0.85859 1.00000
  In1 In 0.00000 0.71886 0.23586 1.00000
  In2 In 0.50000 0.28092 0.26413 1.00000
  In3 In 0.50000 0.21886 0.76414 1.00000
  In4 In 0.00000 0.78092 0.73587 1.00000
  In5 In 0.00000 0.02932 0.45688 1.00000
  In6 In 0.50000 0.97038 0.04312 1.00000
  In7 In 0.50000 0.52932 0.54312 1.00000
  In8 In 0.00000 0.47038 0.95688 1.00000
  Os1 Os 0.00000 0.14946 0.64693 1.00000
  Os2 Os 0.50000 0.85032 0.85305 1.00000
  Os3 Os 0.50000 0.64946 0.35307 1.00000
  Os4 Os 0.00000 0.35032 0.14695 1.00000
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