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Ac5La3Os

Alexandria ALEX

Alex-ID: agm072636728 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Ac5La3Os
Alex-ID
agm072636728
Elements
3
Sites
9
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
370.71
ų
Cell a
5.7807
Å
Cell b
5.7808
Å
Cell c
11.0933
Å
α angle
89.99
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La3Os
Ac
5.00 · 55.6%
La
3.00 · 33.3%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
0.0519
eV/atom
Corrected total energy
-46.0873
eV
Raw total energy
-46.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9312
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_1188_spg6

Decomposition

La5Os2 La4Os Ac

Computed at

2024-09-24 13:10:41.292083

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: agm072636728).

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 agm072636728
data_agm072636728
_cell_length_a     5.78074
_cell_length_b     5.78079
_cell_length_c     11.09331
_cell_angle_alpha  89.98887
_cell_angle_beta   89.98923
_cell_angle_gamma  89.99980
_cell_volume       370.70750
_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 0.02548 0.02548 0.39116 1.00000
  Ac2 Ac 0.02582 0.02582 0.92715 1.00000
  Ac3 Ac 0.02562 0.52507 0.64589 1.00000
  Ac4 Ac 0.52600 0.52600 0.93012 1.00000
  Ac5 Ac 0.52507 0.02562 0.64589 1.00000
  La1 La 0.52560 0.52560 0.36884 1.00000
  La2 La 0.52559 0.02563 0.16001 1.00000
  La3 La 0.02563 0.52559 0.16001 1.00000
  Os1 Os 0.02475 0.02475 0.66720 1.00000
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