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Th2PaTcN5

Alexandria ALEX

Alex-ID: agm005177214 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Th2PaTcN5
Alex-ID
agm005177214
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
258.49
ų
Cell a
6.6135
Å
Cell b
6.6135
Å
Cell c
7.5364
Å
α angle
116.03
°
β angle
116.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2PaTcN5
Th
4.00 · 22.2%
Pa
2.00 · 11.1%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3425
eV/atom
Formation energy
-1.2383
eV/atom
Corrected total energy
-171.2325
eV
Raw total energy
-171.2325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.8365
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Th3TcN6 Pa7N12 Th3N4 Tc3N

Computed at

2023-01-16 23:13:45.999411

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: agm005177214).

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 agm005177214
data_agm005177214
_cell_length_a     6.61353
_cell_length_b     6.61353
_cell_length_c     7.53637
_cell_angle_alpha  116.02568
_cell_angle_beta   116.02568
_cell_angle_gamma  90.00000
_cell_volume       258.49407
_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
  Th1 Th 0.17116 0.32884 0.00000 1.00000
  Th2 Th 0.67116 0.17116 1.00000 1.00000
  Th3 Th 0.32884 0.82884 0.00000 1.00000
  Th4 Th 0.82884 0.67116 0.00000 1.00000
  Pa1 Pa 0.25000 0.25000 0.50000 1.00000
  Pa2 Pa 0.75000 0.75000 0.50000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  N1 N 0.98585 0.48585 0.28639 1.00000
  N2 N 0.69945 0.19945 0.71361 1.00000
  N3 N 0.01415 0.51415 0.71361 1.00000
  N4 N 0.19945 0.01415 0.71361 1.00000
  N5 N 0.51415 0.69945 0.71361 1.00000
  N6 N 0.80055 0.98585 0.28639 1.00000
  N7 N 0.48585 0.30055 0.28639 1.00000
  N8 N 0.30055 0.80055 0.28639 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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