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Nb2Tc3H2

Alexandria ALEX

Alex-ID: agm006249181 · Space group: P2_1/c (#14)

Basic Information

Formula
Nb2Tc3H2
Alex-ID
agm006249181
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
171.24
ų
Cell a
4.5741
Å
Cell b
5.3344
Å
Cell c
7.9237
Å
α angle
62.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Tc3H2
Nb
4.00 · 28.6%
Tc
6.00 · 42.9%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2063
eV/atom
Formation energy
-0.0612
eV/atom
Corrected total energy
-116.2907
eV
Raw total energy
-116.2907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.8799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2296_spg14

Decomposition

NbTc NbH2 Tc4H3

Computed at

2024-02-20 01:34:54

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: agm006249181).

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 agm006249181
data_agm006249181
_cell_length_a     4.57409
_cell_length_b     5.33444
_cell_length_c     7.92368
_cell_angle_alpha  62.33796
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.24092
_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
  Nb1 Nb 0.98117 0.70170 0.60168 1.00000
  Nb2 Nb 0.48117 0.29830 0.89832 1.00000
  Nb3 Nb 0.01883 0.29830 0.39832 1.00000
  Nb4 Nb 0.51883 0.70170 0.10168 1.00000
  Tc1 Tc 0.49047 0.86349 0.72835 1.00000
  Tc2 Tc 0.99047 0.13651 0.77165 1.00000
  Tc3 Tc 0.50953 0.13651 0.27165 1.00000
  Tc4 Tc 0.00953 0.86349 0.22835 1.00000
  Tc5 Tc 0.00000 0.50000 0.00000 1.00000
  Tc6 Tc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.10359 0.82731 0.00904 1.00000
  H2 H 0.60359 0.17269 0.49096 1.00000
  H3 H 0.89641 0.17269 0.99096 1.00000
  H4 H 0.39641 0.82731 0.50904 1.00000
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