Ca5(TcN3)2

Alexandria ALEX

Alex-ID: agm005658929 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ca5(TcN3)2

Alex-ID

agm005658929

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

377.52

Å³

Cell a

3.4276

Cell b

9.6690

Cell c

11.3913

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5(TcN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.2465

eV/atom

Formation energy

-0.6868

eV/atom

Corrected total energy

-174.7707

Raw total energy

-174.7707

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0924

DOS at Fermi level

18.6498

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_84_spg55

Decomposition

Ca2TcN3 Ca3TcN3

Computed at

2023-06-20 07:20:59.838182

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: agm005658929).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005658929
data_agm005658929
_cell_length_a     3.42759
_cell_length_b     9.66899
_cell_length_c     11.39126
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.52103
_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 0.50000 0.33640 0.49348 1.00000
  Ca2 Ca 0.50000 0.66360 0.50652 1.00000
  Ca3 Ca 0.50000 0.83640 0.00652 1.00000
  Ca4 Ca 0.50000 0.16360 0.99348 1.00000
  Ca5 Ca 0.50000 0.58360 0.24468 1.00000
  Ca6 Ca 0.50000 0.41640 0.75532 1.00000
  Ca7 Ca 0.50000 0.08360 0.25532 1.00000
  Ca8 Ca 0.50000 0.91640 0.74468 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.33144 0.26944 1.00000
  Tc2 Tc 0.00000 0.66856 0.73056 1.00000
  Tc3 Tc 0.00000 0.83144 0.23056 1.00000
  Tc4 Tc 0.00000 0.16856 0.76944 1.00000
  N1 N 0.00000 0.17394 0.39377 1.00000
  N2 N 0.00000 0.82606 0.60623 1.00000
  N3 N 0.00000 0.67394 0.10623 1.00000
  N4 N 0.00000 0.32606 0.89377 1.00000
  N5 N 0.50000 0.32898 0.18813 1.00000
  N6 N 0.50000 0.67102 0.81187 1.00000
  N7 N 0.50000 0.82898 0.31187 1.00000
  N8 N 0.50000 0.17102 0.68813 1.00000
  N9 N 0.00000 0.49064 0.37279 1.00000
  N10 N 0.00000 0.50936 0.62721 1.00000
  N11 N 0.00000 0.99064 0.12721 1.00000
  N12 N 0.00000 0.00936 0.87279 1.00000

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