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Ba3Th2N4

Alexandria ALEX

Alex-ID: agm005690332 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Th2N4
Alex-ID
agm005690332
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.35
ų
Cell a
4.3655
Å
Cell b
7.1368
Å
Cell c
8.1393
Å
α angle
82.88
°
β angle
74.44
°
γ angle
72.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Th2N4
Ba
3.00 · 33.3%
Th
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-1.0678
eV/atom
Corrected total energy
-62.0334
eV
Raw total energy
-62.0334
eV

Electronic Structure

Indirect band gap
0.1293
eV
Direct band gap
0.3933
eV
DOS at Fermi level
2.1879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_164_spg12

Decomposition

BaThN2 Ba

Computed at

2023-06-27 19:58:31.955705

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: agm005690332).

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 agm005690332
data_agm005690332
_cell_length_a     4.36549
_cell_length_b     7.13676
_cell_length_c     8.13930
_cell_angle_alpha  82.88219
_cell_angle_beta   74.44440
_cell_angle_gamma  72.19097
_cell_volume       232.34606
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.17407 0.45617 0.19570 1.00000
  Ba3 Ba 0.82593 0.54383 0.80430 1.00000
  Th1 Th 0.60943 0.16975 0.61139 1.00000
  Th2 Th 0.39057 0.83025 0.38861 1.00000
  N1 N 0.83649 0.95530 0.37172 1.00000
  N2 N 0.16351 0.04470 0.62828 1.00000
  N3 N 0.41355 0.28742 0.88548 1.00000
  N4 N 0.58645 0.71258 0.11452 1.00000
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