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Cs2TiTcN4

Alexandria ALEX

Alex-ID: agm021704792 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs2TiTcN4
Alex-ID
agm021704792
Elements
4
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
323.66
ų
Cell a
6.2612
Å
Cell b
6.8548
Å
Cell c
7.5411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiTcN4
Cs
4.00 · 25.0%
Ti
2.00 · 12.5%
Tc
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.5948
eV/atom
Corrected total energy
-113.0845
eV
Raw total energy
-113.0845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

CsTcN2 CsN2 Cs5(TcN3)2 TiN

Computed at

2024-06-27 09:41:53.915709

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: agm021704792).

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 agm021704792
data_agm021704792
_cell_length_a     6.26122
_cell_length_b     6.85479
_cell_length_c     7.54105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.65681
_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 0.50000 0.24977 0.19267 1.00000
  Cs2 Cs 0.50000 0.75023 0.19267 1.00000
  Cs3 Cs 0.00000 0.74977 0.80733 1.00000
  Cs4 Cs 0.00000 0.25023 0.80733 1.00000
  Ti1 Ti 0.00000 0.00000 0.36022 1.00000
  Ti2 Ti 0.50000 0.50000 0.63978 1.00000
  Tc1 Tc 0.50000 0.00000 0.63733 1.00000
  Tc2 Tc 0.00000 0.50000 0.36267 1.00000
  N1 N 0.75616 0.50000 0.50056 1.00000
  N2 N 0.25616 0.00000 0.49944 1.00000
  N3 N 0.74384 0.00000 0.49944 1.00000
  N4 N 0.24384 0.50000 0.50056 1.00000
  N5 N 0.50000 0.76143 0.75844 1.00000
  N6 N 0.00000 0.26143 0.24156 1.00000
  N7 N 0.00000 0.73857 0.24156 1.00000
  N8 N 0.50000 0.23857 0.75844 1.00000
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