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Ba2Yb2Al4Si3(N5O2)2

Alexandria ALEX

Alex-ID: agm005238147 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba2Yb2Al4Si3(N5O2)2
Alex-ID
agm005238147
Elements
6
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
374.62
ų
Cell a
6.3282
Å
Cell b
7.6317
Å
Cell c
8.7588
Å
α angle
107.13
°
β angle
89.83
°
γ angle
111.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Yb2Al4Si3(N5O2)2
Ba
2.00 · 8.0%
Yb
2.00 · 8.0%
Al
4.00 · 16.0%
Si
3.00 · 12.0%
N
10.00 · 40.0%
O
4.00 · 16.0%

Energy & Stability

Energy above hull
0.6366
eV/atom
Formation energy
-1.3361
eV/atom
Corrected total energy
-170.9096
eV
Raw total energy
-168.1004
eV

Electronic Structure

Indirect band gap
0.0310
eV
Direct band gap
0.0427
eV
DOS at Fermi level
26.4306
Total magnetisation
0.4787
μB

Additional Information

Prototype ID

A2B2C3D4E4F10_1_spg1

Decomposition

Ba2Si5N8 BaN6 Ba2SiO4 BaSi7N10 YbO AlN

Computed at

2023-05-10 16:17:09.834138

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: agm005238147).

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 agm005238147
data_agm005238147
_cell_length_a     6.32816
_cell_length_b     7.63170
_cell_length_c     8.75875
_cell_angle_alpha  107.12520
_cell_angle_beta   89.83151
_cell_angle_gamma  111.09874
_cell_volume       374.61822
_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
  Ba1 Ba 0.65966 0.24321 0.08717 1.00000
  Ba2 Ba 0.41985 0.80758 0.63562 1.00000
  Yb1 Yb 0.72293 0.42922 0.78133 1.00000
  Yb2 Yb 0.26299 0.52821 0.22542 1.00000
  Al1 Al 0.85048 0.18032 0.45060 1.00000
  Al2 Al 0.13578 0.76474 0.00256 1.00000
  Al3 Al 0.56499 0.75895 0.04211 1.00000
  Al4 Al 0.20212 0.39996 0.83250 1.00000
  Si1 Si 0.84494 0.56459 0.45376 1.00000
  Si2 Si 0.96555 0.89395 0.23826 1.00000
  Si3 Si 0.41078 0.31034 0.48209 1.00000
  N1 N 0.00003 0.77864 0.38545 1.00000
  N2 N 0.47037 0.48473 0.98342 1.00000
  N3 N 0.02936 0.50635 0.98620 1.00000
  N4 N 0.13712 0.95883 0.49438 1.00000
  N5 N 0.14834 0.09711 0.40818 1.00000
  N6 N 0.41305 0.86528 0.94357 1.00000
  N7 N 0.71394 0.92844 0.24728 1.00000
  N8 N 0.96856 0.39588 0.36907 1.00000
  N9 N 0.54580 0.47713 0.38311 1.00000
  N10 N 0.93710 0.20467 0.68186 1.00000
  O1 O 0.89598 0.65246 0.65077 1.00000
  O2 O 0.58132 0.20143 0.51456 1.00000
  O3 O 0.75105 0.13466 0.77092 1.00000
  O4 O 0.36792 0.43333 0.66168 1.00000
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