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BaPa2TaN5

Alexandria ALEX

Alex-ID: agm005176891 · Space group: I4/mcm (#140)

Basic Information

Formula
BaPa2TaN5
Alex-ID
agm005176891
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
274.28
ų
Cell a
6.8298
Å
Cell b
6.8298
Å
Cell c
7.6091
Å
α angle
116.67
°
β angle
116.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPa2TaN5
Ba
2.00 · 11.1%
Pa
4.00 · 22.2%
Ta
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
-1.4663
eV/atom
Corrected total energy
-171.4642
eV
Raw total energy
-171.4642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
11.6528
Total magnetisation
1.1256
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ba(PaN2)2 TaN

Computed at

2023-01-16 15:28:40.786861

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: agm005176891).

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 agm005176891
data_agm005176891
_cell_length_a     6.82976
_cell_length_b     6.82976
_cell_length_c     7.60913
_cell_angle_alpha  116.66590
_cell_angle_beta   116.66590
_cell_angle_gamma  90.00000
_cell_volume       274.28238
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.18038 0.31962 0.00000 1.00000
  Pa2 Pa 0.68038 0.18038 1.00000 1.00000
  Pa3 Pa 0.31962 0.81962 0.00000 1.00000
  Pa4 Pa 0.81962 0.68038 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  N1 N 0.98540 0.48540 0.26108 1.00000
  N2 N 0.72432 0.22432 0.73892 1.00000
  N3 N 0.01460 0.51460 0.73892 1.00000
  N4 N 0.22432 0.01460 0.73892 1.00000
  N5 N 0.51460 0.72432 0.73892 1.00000
  N6 N 0.77568 0.98540 0.26108 1.00000
  N7 N 0.48540 0.27568 0.26108 1.00000
  N8 N 0.27568 0.77568 0.26108 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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