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Ta2C

Alexandria ALEX

Alex-ID: agm005459908 · Space group: C2/m (#12)

Basic Information

Formula
Ta2C
Alex-ID
agm005459908
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.61
ų
Cell a
5.2591
Å
Cell b
5.2591
Å
Cell c
7.5356
Å
α angle
51.41
°
β angle
51.41
°
γ angle
33.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2C
Ta
4.00 · 66.7%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4222
eV/atom
Formation energy
-0.1777
eV/atom
Corrected total energy
-66.9243
eV
Raw total energy
-66.9243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
3.0826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_145_spg12

Decomposition

Ta2C

Computed at

2023-03-19 07:56:51.500920

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: agm005459908).

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 agm005459908
data_agm005459908
_cell_length_a     5.25915
_cell_length_b     5.25915
_cell_length_c     7.53561
_cell_angle_alpha  51.40727
_cell_angle_beta   51.40727
_cell_angle_gamma  33.65269
_cell_volume       87.60592
_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 0.42714 0.42714 0.88522 1.00000
  Ta2 Ta 0.71303 0.71303 0.35892 1.00000
  Ta3 Ta 0.28697 0.28697 0.64108 1.00000
  Ta4 Ta 0.57286 0.57286 0.11478 1.00000
  C1 C 0.07646 0.07646 0.61954 1.00000
  C2 C 0.92354 0.92354 0.38046 1.00000
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