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LaPa2OsN5

Alexandria ALEX

Alex-ID: agm005147176 · Space group: I4/mcm (#140)

Basic Information

Formula
LaPa2OsN5
Alex-ID
agm005147176
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
257.06
ų
Cell a
6.5651
Å
Cell b
6.5651
Å
Cell c
7.5580
Å
α angle
115.74
°
β angle
115.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPa2OsN5
La
2.00 · 11.1%
Pa
4.00 · 22.2%
Os
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1963
eV/atom
Formation energy
-1.3474
eV/atom
Corrected total energy
-174.0872
eV
Raw total energy
-174.0872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
5.7306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Pa7N12 La(PaN2)3 LaOsN2 Os

Computed at

2023-01-16 19:07:11.742821

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: agm005147176).

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 agm005147176
data_agm005147176
_cell_length_a     6.56509
_cell_length_b     6.56509
_cell_length_c     7.55796
_cell_angle_alpha  115.74179
_cell_angle_beta   115.74179
_cell_angle_gamma  90.00000
_cell_volume       257.06298
_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 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.18193 0.31807 0.00000 1.00000
  Pa2 Pa 0.68193 0.18193 0.00000 1.00000
  Pa3 Pa 0.31807 0.81807 1.00000 1.00000
  Pa4 Pa 0.81807 0.68193 0.00000 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  N1 N 0.98575 0.48575 0.25373 1.00000
  N2 N 0.73202 0.23202 0.74627 1.00000
  N3 N 0.01425 0.51425 0.74627 1.00000
  N4 N 0.23202 0.01425 0.74627 1.00000
  N5 N 0.51425 0.73202 0.74627 1.00000
  N6 N 0.76798 0.98575 0.25373 1.00000
  N7 N 0.48575 0.26798 0.25373 1.00000
  N8 N 0.26798 0.76798 0.25373 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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