Navigation

HEAS Data Platform · Materials Science Database

Ba4TlN

Alexandria ALEX

Alex-ID: agm003737037 · Space group: I4_1/a (#88)

Basic Information

Formula
Ba4TlN
Alex-ID
agm003737037
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
551.56
ų
Cell a
7.7449
Å
Cell b
7.7581
Å
Cell c
10.6886
Å
α angle
111.23
°
β angle
111.20
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TlN
Ba
8.00 · 66.7%
Tl
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.3653
eV/atom
Corrected total energy
-40.4030
eV
Raw total energy
-40.4030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
10.6631
Total magnetisation
0.0473
μB

Additional Information

Prototype ID

ABC4_3_spg88

Decomposition

Ba6Tl2N Ba2N

Computed at

2022-04-18 19:24:33.844611

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: agm003737037).

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 agm003737037
data_agm003737037
_cell_length_a     7.74493
_cell_length_b     7.75809
_cell_length_c     10.68855
_cell_angle_alpha  111.23305
_cell_angle_beta   111.19513
_cell_angle_gamma  90.11917
_cell_volume       551.56205
_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 0.29739 0.94428 0.60424 1.00000
  Ba2 Ba 0.94394 0.80785 0.10522 1.00000
  Ba3 Ba 0.19315 0.34005 0.39576 1.00000
  Ba4 Ba 0.33872 0.70262 0.89478 1.00000
  Ba5 Ba 0.70261 0.05572 0.39576 1.00000
  Ba6 Ba 0.80685 0.65995 0.60424 1.00000
  Ba7 Ba 0.05606 0.19215 0.89478 1.00000
  Ba8 Ba 0.66128 0.29738 0.10522 1.00000
  Tl1 Tl 0.37460 0.62460 0.24919 1.00000
  Tl2 Tl 0.62540 0.37540 0.75081 1.00000
  N1 N 0.87538 0.12538 0.25077 1.00000
  N2 N 0.12462 0.87462 0.74923 1.00000
Get direct link