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Ta3N5

Alexandria ALEX

Alex-ID: agm005270743 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ta3N5
Alex-ID
agm005270743
Elements
2
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
313.40
ų
Cell a
2.9673
Å
Cell b
9.6083
Å
Cell c
10.9924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3N5
Ta
12.00 · 37.5%
N
20.00 · 62.5%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-1.1222
eV/atom
Corrected total energy
-337.1929
eV
Raw total energy
-337.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
6.5759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1704_spg62

Decomposition

Ta3N5

Computed at

2024-10-06 07:55:04

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: agm005270743).

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 agm005270743
data_agm005270743
_cell_length_a     2.96734
_cell_length_b     9.60828
_cell_length_c     10.99241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.40479
_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
  Ta1 Ta 0.25000 0.09052 0.62592 1.00000
  Ta2 Ta 0.25000 0.40948 0.12592 1.00000
  Ta3 Ta 0.75000 0.90948 0.37408 1.00000
  Ta4 Ta 0.75000 0.59052 0.87408 1.00000
  Ta5 Ta 0.25000 0.92290 0.86706 1.00000
  Ta6 Ta 0.25000 0.57710 0.36706 1.00000
  Ta7 Ta 0.75000 0.07710 0.13294 1.00000
  Ta8 Ta 0.75000 0.42290 0.63294 1.00000
  Ta9 Ta 0.25000 0.24882 0.88358 1.00000
  Ta10 Ta 0.25000 0.25118 0.38358 1.00000
  Ta11 Ta 0.75000 0.75118 0.11642 1.00000
  Ta12 Ta 0.75000 0.74882 0.61642 1.00000
  N1 N 0.25000 0.89095 0.52449 1.00000
  N2 N 0.25000 0.60905 0.02449 1.00000
  N3 N 0.75000 0.10905 0.47551 1.00000
  N4 N 0.75000 0.39095 0.97551 1.00000
  N5 N 0.25000 0.29507 0.56882 1.00000
  N6 N 0.25000 0.20493 0.06882 1.00000
  N7 N 0.75000 0.70493 0.43118 1.00000
  N8 N 0.75000 0.79507 0.93118 1.00000
  N9 N 0.25000 0.72251 0.76161 1.00000
  N10 N 0.25000 0.77749 0.26161 1.00000
  N11 N 0.75000 0.27749 0.23839 1.00000
  N12 N 0.75000 0.22251 0.73839 1.00000
  N13 N 0.25000 0.45314 0.78461 1.00000
  N14 N 0.25000 0.04686 0.28461 1.00000
  N15 N 0.75000 0.54686 0.21539 1.00000
  N16 N 0.75000 0.95314 0.71539 1.00000
  N17 N 0.25000 0.92021 0.07415 1.00000
  N18 N 0.25000 0.57979 0.57415 1.00000
  N19 N 0.75000 0.07979 0.92585 1.00000
  N20 N 0.75000 0.42021 0.42585 1.00000
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