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La2Tc2C2N

Alexandria ALEX

Alex-ID: agm004545481 · Space group: C2/m (#12)

Basic Information

Formula
La2Tc2C2N
Alex-ID
agm004545481
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.64
ų
Cell a
3.4435
Å
Cell b
5.8333
Å
Cell c
6.1868
Å
α angle
68.82
°
β angle
73.84
°
γ angle
72.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tc2C2N
La
2.00 · 28.6%
Tc
2.00 · 28.6%
C
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.4236
eV/atom
Corrected total energy
-59.9522
eV
Raw total energy
-59.9522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_152_spg12

Decomposition

La(TcC)2 LaN

Computed at

2022-06-22 00:39:26.306818

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: agm004545481).

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 agm004545481
data_agm004545481
_cell_length_a     3.44347
_cell_length_b     5.83330
_cell_length_c     6.18678
_cell_angle_alpha  68.82220
_cell_angle_beta   73.84169
_cell_angle_gamma  72.83311
_cell_volume       108.64239
_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
  La1 La 0.56445 0.20824 0.66285 1.00000
  La2 La 0.43555 0.79176 0.33715 1.00000
  Tc1 Tc 0.20205 0.68819 0.90772 1.00000
  Tc2 Tc 0.79795 0.31181 0.09228 1.00000
  C1 C 0.18442 0.37904 0.25211 1.00000
  C2 C 0.81558 0.62096 0.74789 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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