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Ba2Tm2Al3Si5N11O3

Alexandria ALEX

Alex-ID: agm005247822 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Ba2Tm2Al3Si5N11O3
Alex-ID
agm005247822
Elements
6
Sites
26
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
530.45
ų
Cell a
6.3941
Å
Cell b
6.3941
Å
Cell c
14.9815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tm2Al3Si5N11O3
Ba
2.00 · 7.7%
Tm
2.00 · 7.7%
Al
3.00 · 11.5%
Si
5.00 · 19.2%
N
11.00 · 42.3%
O
3.00 · 11.5%

Energy & Stability

Energy above hull
1.1587
eV/atom
Formation energy
-0.7780
eV/atom
Corrected total energy
-173.7201
eV
Raw total energy
-171.6132
eV

Electronic Structure

Indirect band gap
0.8464
eV
Direct band gap
1.0162
eV
DOS at Fermi level
-0.2183
Total magnetisation
1.9853
μB

Additional Information

Prototype ID

A2B2C3D3E5F11_2_spg156

Decomposition

AlN Ba2Si5N8 Tm2O3

Computed at

2023-05-10 17:43:34.193187

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: agm005247822).

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 agm005247822
data_agm005247822
_cell_length_a     6.39411
_cell_length_b     6.39411
_cell_length_c     14.98150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       530.45288
_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 0.33333 0.66667 0.19489 1.00000
  Ba2 Ba 0.66667 0.33333 0.57669 1.00000
  Tm1 Tm 0.33333 0.66667 0.40247 1.00000
  Tm2 Tm 0.66667 0.33333 0.12902 1.00000
  Al1 Al 0.17368 0.82632 0.02166 1.00000
  Al2 Al 0.17368 0.34736 0.02166 1.00000
  Al3 Al 0.65264 0.82632 0.02166 1.00000
  Si1 Si 0.00000 0.00000 0.31785 1.00000
  Si2 Si 0.00000 0.00000 0.81346 1.00000
  Si3 Si 0.39762 0.19881 0.34806 1.00000
  Si4 Si 0.80119 0.60238 0.34806 1.00000
  Si5 Si 0.80119 0.19881 0.34806 1.00000
  N1 N 0.52478 0.47522 0.28826 1.00000
  N2 N 0.52478 0.04956 0.28826 1.00000
  N3 N 0.51971 0.25985 0.76949 1.00000
  N4 N 0.49554 0.50446 0.04535 1.00000
  N5 N 0.95044 0.47522 0.28826 1.00000
  N6 N 0.74015 0.48029 0.76949 1.00000
  N7 N 0.00000 0.00000 0.02014 1.00000
  N8 N 0.49554 0.99108 0.04535 1.00000
  N9 N 0.00892 0.50446 0.04535 1.00000
  N10 N 0.74015 0.25985 0.76949 1.00000
  N11 N 0.00000 0.00000 0.92086 1.00000
  O1 O 0.96030 0.48015 0.44933 1.00000
  O2 O 0.51985 0.03970 0.44933 1.00000
  O3 O 0.51985 0.48015 0.44933 1.00000
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