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LaOsPt2

Alexandria ALEX

Alex-ID: agm002844477 · Space group: I-42d (#122)

Basic Information

Formula
LaOsPt2
Alex-ID
agm002844477
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
196.55
ų
Cell a
4.7491
Å
Cell b
4.7491
Å
Cell c
9.3394
Å
α angle
75.27
°
β angle
75.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaOsPt2
Os
2.00 · 25.0%
Pt
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8078
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-56.6704
eV
Raw total energy
-56.6704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

La3Pt5 La15Pt32 Os

Computed at

2016-12-26 20:01:39

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: agm002844477).

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 agm002844477
data_agm002844477
_cell_length_a     4.74907
_cell_length_b     4.74907
_cell_length_c     9.33943
_cell_angle_alpha  75.27095
_cell_angle_beta   75.27095
_cell_angle_gamma  90.00000
_cell_volume       196.55087
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.78021 0.12500 0.25000 1.00000
  Pt2 Pt 0.96979 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.21979 0.75000 1.00000
  Pt4 Pt 0.87500 0.03021 0.75000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.25000 0.75000 0.50000 1.00000
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