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Ta2H7C

Alexandria ALEX

Alex-ID: agm006201307 · Space group: C2 (#5)

Basic Information

Formula
Ta2H7C
Alex-ID
agm006201307
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
82.41
ų
Cell a
4.4838
Å
Cell b
4.4845
Å
Cell c
5.1152
Å
α angle
116.11
°
β angle
64.03
°
γ angle
106.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2918
eV/atom
Formation energy
-0.0033
eV/atom
Corrected total energy
-55.6404
eV
Raw total energy
-55.6404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1361_spg5

Decomposition

TaH2 TaH H4C

Computed at

2023-11-04 13:24:21

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: agm006201307).

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 agm006201307
data_agm006201307
_cell_length_a     4.48383
_cell_length_b     4.48446
_cell_length_c     5.11522
_cell_angle_alpha  116.11268
_cell_angle_beta   64.02924
_cell_angle_gamma  106.94509
_cell_volume       82.40676
_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
  H1 H 0.91996 0.58862 0.21033 1.00000
  H2 H 0.73134 0.94301 0.76428 1.00000
  H3 H 0.67990 0.40290 0.73289 1.00000
  H4 H 0.92111 0.16341 0.26131 1.00000
  H5 H 0.34093 0.82324 0.49675 1.00000
  H6 H 0.46110 0.21471 0.22990 1.00000
  H7 H 0.10669 0.40217 0.78193 1.00000
  C1 C 0.13346 0.61585 0.99652 1.00000
  Ta1 Ta 0.31049 0.11008 0.90824 1.00000
  Ta2 Ta 0.62741 0.79339 0.08601 1.00000
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