Navigation

HEAS Data Platform · Materials Science Database

Ce3TcN6

Alexandria ALEX

Alex-ID: agm003573142 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce3TcN6
Alex-ID
agm003573142
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
304.74
ų
Cell a
5.5947
Å
Cell b
7.4874
Å
Cell c
7.4874
Å
α angle
103.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3TcN6
Ce
6.00 · 30.0%
Tc
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2755
eV/atom
Corrected total energy
-177.2757
eV
Raw total energy
-177.2756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.5443
Total magnetisation
2.3525
μB

Additional Information

Prototype ID

AB3C6_355_spg36

Decomposition

Ce3TcN6

Computed at

2022-03-30 07:38:14.970318

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: agm003573142).

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 agm003573142
data_agm003573142
_cell_length_a     5.59471
_cell_length_b     7.48742
_cell_length_c     7.48742
_cell_angle_alpha  103.68577
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.74292
_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
  Ce1 Ce 0.46554 0.90224 0.69714 1.00000
  Ce2 Ce 0.96554 0.69714 0.90224 1.00000
  Ce3 Ce 0.44097 0.39909 0.60091 1.00000
  Ce4 Ce 0.94097 0.60091 0.39909 1.00000
  Ce5 Ce 0.96554 0.09776 0.30286 1.00000
  Ce6 Ce 0.46554 0.30286 0.09776 1.00000
  Tc1 Tc 0.01854 0.19601 0.80399 1.00000
  Tc2 Tc 0.51854 0.80399 0.19601 1.00000
  N1 N 0.20911 0.66684 0.65020 1.00000
  N2 N 0.70911 0.65020 0.66684 1.00000
  N3 N 0.17390 0.41405 0.89244 1.00000
  N4 N 0.67390 0.89244 0.41405 1.00000
  N5 N 0.13961 0.05117 0.94883 1.00000
  N6 N 0.68912 0.20958 0.79042 1.00000
  N7 N 0.18912 0.79042 0.20958 1.00000
  N8 N 0.63961 0.94883 0.05117 1.00000
  N9 N 0.17390 0.10756 0.58595 1.00000
  N10 N 0.67390 0.58595 0.10756 1.00000
  N11 N 0.20911 0.34980 0.33316 1.00000
  N12 N 0.70911 0.33316 0.34980 1.00000
Get direct link