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Cs3(TcN2)2

Alexandria ALEX

Alex-ID: agm005651505 · Space group: Imma (#74)

Basic Information

Formula
Cs3(TcN2)2
Alex-ID
agm005651505
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
494.96
ų
Cell a
6.2444
Å
Cell b
8.7013
Å
Cell c
10.5667
Å
α angle
114.31
°
β angle
107.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(TcN2)2
Cs
6.00 · 33.3%
Tc
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.3273
eV/atom
Corrected total energy
-116.1144
eV
Raw total energy
-116.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.3994
Total magnetisation
0.2581
μB

Additional Information

Prototype ID

A2B3C4_15_spg74

Decomposition

CsTcN2 Tc3N Cs5(TcN3)2

Computed at

2023-06-27 21:48:09.347974

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: agm005651505).

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 agm005651505
data_agm005651505
_cell_length_a     6.24442
_cell_length_b     8.70133
_cell_length_c     10.56674
_cell_angle_alpha  114.31366
_cell_angle_beta   107.18235
_cell_angle_gamma  90.00010
_cell_volume       494.96394
_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
  Cs1 Cs 0.10448 0.54472 0.20920 1.00000
  Cs2 Cs 0.39552 0.83551 0.79080 1.00000
  Cs3 Cs 0.89552 0.45528 0.79080 1.00000
  Cs4 Cs 0.60448 0.16449 0.20920 1.00000
  Cs5 Cs 0.75000 0.78847 0.50000 1.00000
  Cs6 Cs 0.25000 0.21153 0.50000 1.00000
  Tc1 Tc 0.47136 0.33452 0.94261 1.00000
  Tc2 Tc 0.02864 0.89191 0.05739 1.00000
  Tc3 Tc 0.52864 0.66548 0.05739 1.00000
  Tc4 Tc 0.97136 0.10809 0.94261 1.00000
  N1 N 0.57239 0.50371 0.14496 1.00000
  N2 N 0.92761 0.85876 0.85504 1.00000
  N3 N 0.42761 0.49629 0.85504 1.00000
  N4 N 0.07239 0.14124 0.14496 1.00000
  N5 N 0.20128 0.20122 0.90243 1.00000
  N6 N 0.29872 0.79879 0.09757 1.00000
  N7 N 0.79872 0.79878 0.09757 1.00000
  N8 N 0.70128 0.20121 0.90243 1.00000
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