La2(Al3Os)3

Alexandria ALEX

Alex-ID: agm024721937 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

La2(Al3Os)3

Alex-ID

agm024721937

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

501.52

Å³

Cell a

7.6646

Cell b

7.6646

Cell c

10.8710

α angle

69.07

β angle

69.07

γ angle

59.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La2(Al3Os)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0166

eV/atom

Formation energy

-0.5404

eV/atom

Corrected total energy

-169.6401

Raw total energy

-169.6401

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.1311

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_146_spg15

Decomposition

La3(Al3Os)4 La2(Al5Os)3 Al2Os

Computed at

2024-08-25 04:06:16.566729

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: agm024721937).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm024721937
data_agm024721937
_cell_length_a     7.66458
_cell_length_b     7.66458
_cell_length_c     10.87104
_cell_angle_alpha  69.06690
_cell_angle_beta   69.06690
_cell_angle_gamma  59.50256
_cell_volume       501.52093
_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 0.41375 0.24887 0.74827 1.00000
  La2 La 0.58625 0.75113 0.25173 1.00000
  La3 La 0.75113 0.58625 0.75173 1.00000
  La4 La 0.24887 0.41375 0.24827 1.00000
  Al1 Al 0.28564 0.91860 0.75161 1.00000
  Al2 Al 0.71436 0.08140 0.24839 1.00000
  Al3 Al 0.08140 0.71436 0.74839 1.00000
  Al4 Al 0.91860 0.28564 0.25161 1.00000
  Al5 Al 0.47154 0.65067 0.56865 1.00000
  Al6 Al 0.52846 0.34933 0.43135 1.00000
  Al7 Al 0.34933 0.52846 0.93135 1.00000
  Al8 Al 0.65067 0.47154 0.06865 1.00000
  Al9 Al 0.87211 0.12789 0.75000 1.00000
  Al10 Al 0.12789 0.87211 0.25000 1.00000
  Al11 Al 0.82146 0.98629 0.54497 1.00000
  Al12 Al 0.17854 0.01371 0.45503 1.00000
  Al13 Al 0.01371 0.17854 0.95503 1.00000
  Al14 Al 0.98629 0.82146 0.04497 1.00000
  Al15 Al 0.69414 0.85701 0.93649 1.00000
  Al16 Al 0.30586 0.14299 0.06351 1.00000
  Al17 Al 0.14299 0.30586 0.56351 1.00000
  Al18 Al 0.85701 0.69414 0.43649 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.65657 0.17201 0.00131 1.00000
  Os4 Os 0.34343 0.82799 0.99869 1.00000
  Os5 Os 0.82799 0.34343 0.49869 1.00000
  Os6 Os 0.17201 0.65657 0.50131 1.00000

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