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NaGaTcH6

Alexandria ALEX

Alex-ID: agm007124467 · Space group: P1 (#1)

Basic Information

Formula
NaGaTcH6
Alex-ID
agm007124467
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
86.86
ų
Cell a
3.9888
Å
Cell b
4.6866
Å
Cell c
5.2502
Å
α angle
77.96
°
β angle
91.95
°
γ angle
114.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGaTcH6
Na
1.00 · 11.1%
Ga
1.00 · 11.1%
Tc
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.1211
eV/atom
Corrected total energy
-35.2430
eV
Raw total energy
-35.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_70_spg1

Decomposition

Ga2TcH5 Tc4H3 Ga4Tc Na2TcH9

Computed at

2024-01-28 03:39:15.853943

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: agm007124467).

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 agm007124467
data_agm007124467
_cell_length_a     3.98879
_cell_length_b     4.68664
_cell_length_c     5.25017
_cell_angle_alpha  77.95977
_cell_angle_beta   91.95021
_cell_angle_gamma  114.95518
_cell_volume       86.86466
_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
  Na1 Na 0.91048 0.90476 0.95305 1.00000
  Ga1 Ga 0.59599 0.30448 0.44742 1.00000
  Tc1 Tc 0.32342 0.69729 0.48496 1.00000
  H1 H 0.97952 0.43516 0.71291 1.00000
  H2 H 0.47148 0.98976 0.18932 1.00000
  H3 H 0.79493 0.81584 0.47824 1.00000
  H4 H 0.08448 0.45292 0.26818 1.00000
  H5 H 0.45178 0.49206 0.73805 1.00000
  H6 H 0.38768 0.90768 0.72796 1.00000
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