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Ta4C3

Alexandria ALEX

Alex-ID: agm005486838 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4C3
Alex-ID
agm005486838
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.13
ų
Cell a
9.6829
Å
Cell b
9.6829
Å
Cell c
9.6829
Å
α angle
161.84
°
β angle
161.84
°
γ angle
25.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4C3
Ta
4.00 · 57.1%
C
3.00 · 42.9%

Energy & Stability

Energy above hull
0.5355
eV/atom
Formation energy
-0.0834
eV/atom
Corrected total energy
-75.6660
eV
Raw total energy
-75.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_23_spg139

Decomposition

Ta2C Ta6C5

Computed at

2023-03-17 22:47:10.261969

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: agm005486838).

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 agm005486838
data_agm005486838
_cell_length_a     9.68286
_cell_length_b     9.68286
_cell_length_c     9.68286
_cell_angle_alpha  161.84323
_cell_angle_beta   161.84323
_cell_angle_gamma  25.78735
_cell_volume       88.12818
_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 0.19351 0.19351 0.00000 1.00000
  Ta2 Ta 0.80649 0.80649 0.00000 1.00000
  Ta3 Ta 0.42799 0.42799 0.00000 1.00000
  Ta4 Ta 0.57201 0.57201 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.31163 0.31163 0.00000 1.00000
  C3 C 0.68837 0.68837 0.00000 1.00000
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