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Mg3Ta2NbC6

Alexandria ALEX

Alex-ID: agm040276199 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Ta2NbC6
Alex-ID
agm040276199
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.85
ų
Cell a
5.5876
Å
Cell b
5.5876
Å
Cell c
5.5326
Å
α angle
80.30
°
β angle
80.30
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ta2NbC6
Mg
3.00 · 25.0%
Ta
2.00 · 16.7%
Nb
1.00 · 8.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4417
eV/atom
Formation energy
0.1607
eV/atom
Corrected total energy
-91.9736
eV
Raw total energy
-91.9736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ta3NbC4 Nb6C5 Mg C

Computed at

2024-08-13 18:38:34.573153

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: agm040276199).

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 agm040276199
data_agm040276199
_cell_length_a     5.58756
_cell_length_b     5.58756
_cell_length_c     5.53260
_cell_angle_alpha  80.30124
_cell_angle_beta   80.30124
_cell_angle_gamma  119.99682
_cell_volume       140.84897
_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
  Mg1 Mg 0.83423 0.16577 0.00000 1.00000
  Mg2 Mg 0.16577 0.83423 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.66659 0.33341 0.50000 1.00000
  Ta2 Ta 0.33341 0.66659 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  C1 C 0.58932 0.92448 0.72634 1.00000
  C2 C 0.74043 0.74043 0.27402 1.00000
  C3 C 0.41068 0.07552 0.27366 1.00000
  C4 C 0.92448 0.58932 0.72634 1.00000
  C5 C 0.25957 0.25957 0.72598 1.00000
  C6 C 0.07552 0.41068 0.27366 1.00000
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