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TaNbC

Alexandria ALEX

Alex-ID: agm005654152 · Space group: Pnma (#62)

Basic Information

Formula
TaNbC
Alex-ID
agm005654152
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
169.81
ų
Cell a
3.1024
Å
Cell b
4.9835
Å
Cell c
10.9834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbC
Ta
4.00 · 33.3%
Nb
4.00 · 33.3%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.5306
eV/atom
Corrected total energy
-130.9529
eV
Raw total energy
-130.9529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0807
eV
DOS at Fermi level
2.8345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1658_spg62

Decomposition

Nb2C Ta2C

Computed at

2023-06-17 02:54:43.619741

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: agm005654152).

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 agm005654152
data_agm005654152
_cell_length_a     3.10240
_cell_length_b     4.98348
_cell_length_c     10.98338
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.81124
_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
  Ta1 Ta 0.25000 0.73654 0.70399 1.00000
  Ta2 Ta 0.25000 0.76346 0.20399 1.00000
  Ta3 Ta 0.75000 0.26346 0.29601 1.00000
  Ta4 Ta 0.75000 0.23654 0.79601 1.00000
  Nb1 Nb 0.25000 0.24612 0.54575 1.00000
  Nb2 Nb 0.25000 0.25388 0.04575 1.00000
  Nb3 Nb 0.75000 0.75388 0.45425 1.00000
  Nb4 Nb 0.75000 0.74612 0.95425 1.00000
  C1 C 0.25000 0.48879 0.87426 1.00000
  C2 C 0.25000 0.01121 0.37426 1.00000
  C3 C 0.75000 0.51121 0.12574 1.00000
  C4 C 0.75000 0.98879 0.62574 1.00000
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