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CaTcN3

Alexandria ALEX

Alex-ID: agm003104166 · Space group: Pmmn (#59)

Basic Information

Formula
CaTcN3
Alex-ID
agm003104166
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
135.31
ų
Cell a
3.3303
Å
Cell b
5.8599
Å
Cell c
6.9334
Å
α angle
90.00
°
β angle
90.04
°
γ angle
90.00
°

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
0.3391
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-75.4045
eV
Raw total energy
-75.4045
eV

Electronic Structure

Indirect band gap
0.7957
eV
Direct band gap
0.8711
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2987_spg59

Decomposition

CaTcN2 CaN6 Tc2N

Computed at

2015-03-26 09:09:20

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: agm003104166).

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 agm003104166
data_agm003104166
_cell_length_a     3.33035
_cell_length_b     5.85993
_cell_length_c     6.93337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.03636
_cell_angle_gamma  90.00000
_cell_volume       135.30878
_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 0.24891 0.25000 0.18168 1.00000
  Ca2 Ca 0.75109 0.75000 0.81832 1.00000
  Tc1 Tc 0.74932 0.25000 0.68022 1.00000
  Tc2 Tc 0.25068 0.75000 0.31978 1.00000
  N1 N 0.75048 0.87546 0.17004 1.00000
  N2 N 0.24952 0.12454 0.82996 1.00000
  N3 N 0.75048 0.62454 0.17004 1.00000
  N4 N 0.24952 0.37546 0.82996 1.00000
  N5 N 0.74911 0.25000 0.43757 1.00000
  N6 N 0.25089 0.75000 0.56243 1.00000
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