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BaY2TaN4

Alexandria ALEX

Alex-ID: agm004776987 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaY2TaN4
Alex-ID
agm004776987
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
269.74
ų
Cell a
3.5131
Å
Cell b
6.5536
Å
Cell c
12.1607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaY2TaN4
Ba
2.00 · 12.5%
Y
4.00 · 25.0%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-1.4441
eV/atom
Corrected total energy
-140.1288
eV
Raw total energy
-140.1288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9511
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_514_spg63

Decomposition

Ba2TaN3 YN TaN

Computed at

2022-07-18 13:08:50.066444

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: agm004776987).

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 agm004776987
data_agm004776987
_cell_length_a     3.51307
_cell_length_b     6.55359
_cell_length_c     12.16072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.54686
_cell_volume       269.73526
_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 0.08914 0.17827 0.75000 1.00000
  Ba2 Ba 0.91086 0.82173 0.25000 1.00000
  Y1 Y 0.37186 0.74371 0.53444 1.00000
  Y2 Y 0.62814 0.25629 0.03444 1.00000
  Y3 Y 0.62814 0.25629 0.46556 1.00000
  Y4 Y 0.37186 0.74371 0.96556 1.00000
  Ta1 Ta 0.82715 0.65431 0.75000 1.00000
  Ta2 Ta 0.17285 0.34569 0.25000 1.00000
  N1 N 0.25529 0.51059 0.11634 1.00000
  N2 N 0.74471 0.48941 0.61634 1.00000
  N3 N 0.74471 0.48941 0.88366 1.00000
  N4 N 0.25529 0.51059 0.38366 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.40909 0.81817 0.75000 1.00000
  N8 N 0.59091 0.18183 0.25000 1.00000
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