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SmNb2TcC4

Alexandria ALEX

Alex-ID: agm004780971 · Space group: Cmcm (#63)

Basic Information

Formula
SmNb2TcC4
Alex-ID
agm004780971
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
210.82
ų
Cell a
3.2886
Å
Cell b
5.9479
Å
Cell c
11.2148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNb2TcC4
Sm
2.00 · 12.5%
Nb
4.00 · 25.0%
Tc
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
-0.1881
eV/atom
Corrected total energy
-147.2588
eV
Raw total energy
-147.2588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
5.1212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Sm2Tc2C3 Nb6C5 C

Computed at

2022-07-13 10:28:51.914220

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: agm004780971).

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 agm004780971
data_agm004780971
_cell_length_a     3.28861
_cell_length_b     5.94793
_cell_length_c     11.21476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04845
_cell_volume       210.81675
_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
  Sm1 Sm 0.10458 0.20916 0.75000 1.00000
  Sm2 Sm 0.89542 0.79084 0.25000 1.00000
  Nb1 Nb 0.37104 0.74208 0.53648 1.00000
  Nb2 Nb 0.62896 0.25792 0.03648 1.00000
  Nb3 Nb 0.62896 0.25792 0.46352 1.00000
  Nb4 Nb 0.37104 0.74208 0.96352 1.00000
  Tc1 Tc 0.84048 0.68097 0.75000 1.00000
  Tc2 Tc 0.15952 0.31903 0.25000 1.00000
  C1 C 0.26368 0.52736 0.11283 1.00000
  C2 C 0.73632 0.47264 0.61283 1.00000
  C3 C 0.73632 0.47264 0.88717 1.00000
  C4 C 0.26368 0.52736 0.38717 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.43612 0.87223 0.75000 1.00000
  C8 C 0.56388 0.12777 0.25000 1.00000
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