Navigation

HEAS Data Platform · Materials Science Database

TaNiAgSnHC

Alexandria ALEX

Alex-ID: agm002075868 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TaNiAgSnHC
Alex-ID
agm002075868
Elements
6
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
80.41
ų
Cell a
3.1930
Å
Cell b
3.1913
Å
Cell c
9.2959
Å
α angle
90.01
°
β angle
80.08
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNiAgSnHC
Ta
1.00 · 16.7%
Ni
1.00 · 16.7%
Ag
1.00 · 16.7%
Sn
1.00 · 16.7%
H
1.00 · 16.7%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3434
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-36.9477
eV
Raw total energy
-36.9477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_116_spg8

Decomposition

Ag3Sn Ni6Sn5 Ta4HC2 Ta6C5 Ag H4C

Computed at

2021-11-09 03:55:26.498240

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: agm002075868).

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 agm002075868
data_agm002075868
_cell_length_a     3.19298
_cell_length_b     3.19131
_cell_length_c     9.29594
_cell_angle_alpha  90.01048
_cell_angle_beta   80.08014
_cell_angle_gamma  60.02673
_cell_volume       80.41448
_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 0.49363 0.31895 0.34142 1.00000
  Ni1 Ni 0.01251 0.05953 0.56390 1.00000
  Ag1 Ag 0.00784 0.56188 0.06368 1.00000
  Sn1 Sn 0.52295 0.80460 0.79180 1.00000
  H1 H 0.22090 0.95521 0.25141 1.00000
  C1 C 0.74251 0.69459 0.46869 1.00000
Get direct link