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Ba2NpTcN5

Alexandria ALEX

Alex-ID: agm005164074 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2NpTcN5
Alex-ID
agm005164074
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
319.81
ų
Cell a
3.5905
Å
Cell b
7.9413
Å
Cell c
11.5142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NpTcN5
Ba
4.00 · 22.2%
Np
2.00 · 11.1%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.8789
eV/atom
Corrected total energy
-149.6494
eV
Raw total energy
-149.6494
eV

Electronic Structure

Indirect band gap
0.0997
eV
Direct band gap
0.1144
eV
DOS at Fermi level
6.1623
Total magnetisation
2.0361
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Ba2Np(TcN3)2 BaNpN3 Ba2TcN3

Computed at

2023-01-16 23:58:31.894194

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: agm005164074).

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 agm005164074
data_agm005164074
_cell_length_a     3.59049
_cell_length_b     7.94127
_cell_length_c     11.51419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.06555
_cell_volume       319.80592
_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 0.85756 0.71512 0.82265 1.00000
  Ba2 Ba 0.11297 0.22594 0.66934 1.00000
  Ba3 Ba 0.14244 0.28488 0.32265 1.00000
  Ba4 Ba 0.88703 0.77406 0.16934 1.00000
  Np1 Np 0.80056 0.60111 0.52412 1.00000
  Np2 Np 0.19944 0.39889 0.02412 1.00000
  Tc1 Tc 0.54937 0.09874 0.94257 1.00000
  Tc2 Tc 0.45063 0.90126 0.44257 1.00000
  N1 N 0.32610 0.65219 0.00345 1.00000
  N2 N 0.67708 0.35416 0.90547 1.00000
  N3 N 0.50092 0.00184 0.80636 1.00000
  N4 N 0.29322 0.58645 0.63622 1.00000
  N5 N 0.95131 0.90263 0.51380 1.00000
  N6 N 0.67390 0.34781 0.50345 1.00000
  N7 N 0.32292 0.64584 0.40547 1.00000
  N8 N 0.49908 0.99816 0.30636 1.00000
  N9 N 0.70678 0.41355 0.13622 1.00000
  N10 N 0.04869 0.09737 0.01380 1.00000
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