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Ta7C5

Alexandria ALEX

Alex-ID: agm005509738 · Space group: I4mm (#107)

Basic Information

Formula
Ta7C5
Alex-ID
agm005509738
Elements
2
Sites
12
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
230.22
ų
Cell a
7.1651
Å
Cell b
7.1651
Å
Cell c
7.1651
Å
α angle
97.42
°
β angle
97.42
°
γ angle
137.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta7C5
C
5.00 · 41.7%
Ta
7.00 · 58.3%

Energy & Stability

Energy above hull
1.7429
eV/atom
Formation energy
1.1263
eV/atom
Corrected total energy
-115.5722
eV
Raw total energy
-115.5722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_52_spg107

Decomposition

Ta2C Ta6C5

Computed at

2023-03-28 21:35:31

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: agm005509738).

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 agm005509738
data_agm005509738
_cell_length_a     7.16507
_cell_length_b     7.16507
_cell_length_c     7.16507
_cell_angle_alpha  97.41880
_cell_angle_beta   97.41880
_cell_angle_gamma  137.88151
_cell_volume       230.22167
_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
  C1 C 0.92685 0.92685 1.00000 1.00000
  C2 C 0.35655 0.65557 0.00000 1.00000
  C3 C 0.65557 0.35655 0.00000 1.00000
  C4 C 0.35655 0.35655 0.70097 1.00000
  C5 C 0.65557 0.65557 0.29903 1.00000
  Ta1 Ta 0.32934 0.32934 0.00000 1.00000
  Ta2 Ta 0.47943 0.97943 0.50000 1.00000
  Ta3 Ta 0.97943 0.47943 0.50000 1.00000
  Ta4 Ta 0.74018 0.51630 0.77613 1.00000
  Ta5 Ta 0.74018 0.96405 0.22387 1.00000
  Ta6 Ta 0.96405 0.74018 0.22387 1.00000
  Ta7 Ta 0.51630 0.74018 0.77613 1.00000
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