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NaHfTcN3

Alexandria ALEX

Alex-ID: agm005037331 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaHfTcN3
Alex-ID
agm005037331
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
171.01
ų
Cell a
3.2474
Å
Cell b
8.9433
Å
Cell c
6.0770
Å
α angle
104.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHfTcN3
Na
2.00 · 16.7%
Hf
2.00 · 16.7%
Tc
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.8076
eV/atom
Corrected total energy
-100.6833
eV
Raw total energy
-100.6833
eV

Electronic Structure

Indirect band gap
0.3135
eV
Direct band gap
0.3563
eV
DOS at Fermi level
0.1739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_432_spg11

Decomposition

NaHf2N3 Tc2N Na3TcN3 NaN3

Computed at

2022-07-07 02:17:08.783655

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: agm005037331).

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 agm005037331
data_agm005037331
_cell_length_a     3.24737
_cell_length_b     8.94325
_cell_length_c     6.07703
_cell_angle_alpha  104.31551
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.00947
_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
  Na1 Na 0.25000 0.32840 0.35372 1.00000
  Na2 Na 0.75000 0.67160 0.64628 1.00000
  Hf1 Hf 0.25000 0.64137 0.12915 1.00000
  Hf2 Hf 0.75000 0.35863 0.87085 1.00000
  Tc1 Tc 0.25000 0.07186 0.65531 1.00000
  Tc2 Tc 0.75000 0.92814 0.34469 1.00000
  N1 N 0.75000 0.80401 0.05885 1.00000
  N2 N 0.25000 0.19599 0.94115 1.00000
  N3 N 0.25000 0.83541 0.47841 1.00000
  N4 N 0.75000 0.16459 0.52159 1.00000
  N5 N 0.75000 0.50903 0.20007 1.00000
  N6 N 0.25000 0.49097 0.79993 1.00000
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