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CaTcN3

Alexandria ALEX

Alex-ID: agm003104147 · Space group: P1 (#1)

Basic Information

Formula
CaTcN3
Alex-ID
agm003104147
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.98
ų
Cell a
5.0669
Å
Cell b
5.9360
Å
Cell c
5.6928
Å
α angle
114.62
°
β angle
77.82
°
γ angle
80.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTcN3
Ca
2.00 · 20.0%
Tc
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.5208
eV/atom
Corrected total energy
-77.6590
eV
Raw total energy
-77.6590
eV

Electronic Structure

Indirect band gap
0.4106
eV
Direct band gap
0.6315
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3002_spg1

Decomposition

CaTcN2 CaN6 Tc2N

Computed at

2015-03-24 01:15:23

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: agm003104147).

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 agm003104147
data_agm003104147
_cell_length_a     5.06690
_cell_length_b     5.93599
_cell_length_c     5.69276
_cell_angle_alpha  114.62012
_cell_angle_beta   77.82059
_cell_angle_gamma  80.64439
_cell_volume       145.98415
_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
  Ca1 Ca 0.66731 0.59935 0.34887 1.00000
  Ca2 Ca 0.09606 0.80825 0.94765 1.00000
  Tc1 Tc 0.67832 0.21449 0.74109 1.00000
  Tc2 Tc 0.20443 0.17880 0.54771 1.00000
  N1 N 0.59076 0.08505 0.99472 1.00000
  N2 N 0.98079 0.89369 0.41827 1.00000
  N3 N 0.17547 0.82712 0.52376 1.00000
  N4 N 0.42523 0.05376 0.16707 1.00000
  N5 N 0.47020 0.41648 0.63695 1.00000
  N6 N 0.92703 0.44328 0.87480 1.00000
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