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Ba6TlN2

Alexandria ALEX

Alex-ID: agm003498684 · Space group: C2/m (#12)

Basic Information

Formula
Ba6TlN2
Alex-ID
agm003498684
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.97
ų
Cell a
5.6657
Å
Cell b
7.6028
Å
Cell c
10.3553
Å
α angle
104.79
°
β angle
90.00
°
γ angle
111.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6TlN2
Ba
6.00 · 66.7%
Tl
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.3626
eV/atom
Corrected total energy
-33.0712
eV
Raw total energy
-33.0712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
6.2937
Total magnetisation
0.2674
μB

Additional Information

Prototype ID

AB2C6_299_spg2

Decomposition

Ba6Tl2N Ba2N

Computed at

2022-03-10 08:40:55.602574

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: agm003498684).

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 agm003498684
data_agm003498684
_cell_length_a     5.66570
_cell_length_b     7.60276
_cell_length_c     10.35534
_cell_angle_alpha  104.78576
_cell_angle_beta   90.00000
_cell_angle_gamma  111.87657
_cell_volume       397.97379
_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 0.95185 0.90370 0.81024 1.00000
  Ba2 Ba 0.71016 0.42032 0.07730 1.00000
  Ba3 Ba 0.28984 0.57968 0.92270 1.00000
  Ba4 Ba 0.66094 0.32188 0.62878 1.00000
  Ba5 Ba 0.33906 0.67812 0.37122 1.00000
  Ba6 Ba 0.04815 0.09630 0.18976 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  N1 N 0.78646 0.57292 0.86453 1.00000
  N2 N 0.21354 0.42708 0.13547 1.00000
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