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Ce2VTcN5

Alexandria ALEX

Alex-ID: agm005164044 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce2VTcN5
Alex-ID
agm005164044
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
217.83
ų
Cell a
3.4252
Å
Cell b
6.8292
Å
Cell c
9.6197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2VTcN5
Ce
4.00 · 22.2%
V
2.00 · 11.1%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.2506
eV/atom
Corrected total energy
-164.7404
eV
Raw total energy
-164.7404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

CeTcN2 Ce3TcN6 VN

Computed at

2023-01-17 01:16:05.843217

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: agm005164044).

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 agm005164044
data_agm005164044
_cell_length_a     3.42519
_cell_length_b     6.82923
_cell_length_c     9.61969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.52334
_cell_volume       217.82775
_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 0.86197 0.72394 0.80310 1.00000
  Ce2 Ce 0.12408 0.24815 0.68301 1.00000
  Ce3 Ce 0.13803 0.27606 0.30310 1.00000
  Ce4 Ce 0.87592 0.75185 0.18301 1.00000
  V1 V 0.55185 0.10369 0.96225 1.00000
  V2 V 0.44815 0.89631 0.46225 1.00000
  Tc1 Tc 0.79900 0.59801 0.50522 1.00000
  Tc2 Tc 0.20100 0.40199 0.00522 1.00000
  N1 N 0.35865 0.71730 0.00635 1.00000
  N2 N 0.68989 0.37978 0.87207 1.00000
  N3 N 0.50156 0.00312 0.79141 1.00000
  N4 N 0.29574 0.59148 0.65087 1.00000
  N5 N 0.95445 0.90889 0.54971 1.00000
  N6 N 0.64135 0.28270 0.50635 1.00000
  N7 N 0.31011 0.62022 0.37207 1.00000
  N8 N 0.49844 0.99688 0.29141 1.00000
  N9 N 0.70426 0.40852 0.15087 1.00000
  N10 N 0.04555 0.09111 0.04971 1.00000
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