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Ta4AlH2C3

Alexandria ALEX

Alex-ID: agm073030754 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ta4AlH2C3
Alex-ID
agm073030754
Elements
4
Sites
20
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
212.09
ų
Cell a
3.1511
Å
Cell b
3.1511
Å
Cell c
24.6646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4AlH2C3
Ta
8.00 · 40.0%
Al
2.00 · 10.0%
H
4.00 · 20.0%
C
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
-0.3515
eV/atom
Corrected total energy
-177.6442
eV
Raw total energy
-177.6442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_128_spg194

Decomposition

Ta3AlC2 Ta4HC2 Ta6C5 H4C

Computed at

2024-10-28 21:04:54

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: agm073030754).

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 agm073030754
data_agm073030754
_cell_length_a     3.15106
_cell_length_b     3.15106
_cell_length_c     24.66458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.08921
_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 0.00000 0.00000 0.15585 1.00000
  Ta2 Ta 0.00000 0.00000 0.84415 1.00000
  Ta3 Ta 0.00000 0.00000 0.65585 1.00000
  Ta4 Ta 0.00000 0.00000 0.34415 1.00000
  Ta5 Ta 0.33333 0.66667 0.44640 1.00000
  Ta6 Ta 0.66667 0.33333 0.55360 1.00000
  Ta7 Ta 0.66667 0.33333 0.94640 1.00000
  Ta8 Ta 0.33333 0.66667 0.05360 1.00000
  Al1 Al 0.33333 0.66667 0.25000 1.00000
  Al2 Al 0.66667 0.33333 0.75000 1.00000
  H1 H 0.33333 0.66667 0.79681 1.00000
  H2 H 0.66667 0.33333 0.20319 1.00000
  H3 H 0.66667 0.33333 0.29681 1.00000
  H4 H 0.33333 0.66667 0.70319 1.00000
  C1 C 0.33333 0.66667 0.89442 1.00000
  C2 C 0.66667 0.33333 0.10558 1.00000
  C3 C 0.66667 0.33333 0.39442 1.00000
  C4 C 0.33333 0.66667 0.60558 1.00000
  C5 C 0.00000 0.00000 0.00000 1.00000
  C6 C 0.00000 0.00000 0.50000 1.00000
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