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Nb2Tc2H5

Alexandria ALEX

Alex-ID: agm007133450 · Space group: Imma (#74)

Basic Information

Formula
Nb2Tc2H5
Alex-ID
agm007133450
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
157.63
ų
Cell a
8.7728
Å
Cell b
8.7728
Å
Cell c
8.7728
Å
α angle
151.25
°
β angle
150.90
°
γ angle
41.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Tc2H5
Nb
4.00 · 22.2%
Tc
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-115.9463
eV
Raw total energy
-115.9463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.5371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

NbTc NbH2 Tc4H3

Computed at

2024-03-05 12:45:51.507517

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: agm007133450).

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 agm007133450
data_agm007133450
_cell_length_a     8.77284
_cell_length_b     8.77284
_cell_length_c     8.77284
_cell_angle_alpha  151.24576
_cell_angle_beta   150.89650
_cell_angle_gamma  41.37204
_cell_volume       157.62802
_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 0.85738 0.37059 0.48679 1.00000
  Nb2 Nb 0.14262 0.62941 0.51321 1.00000
  Nb3 Nb 0.38380 0.87059 0.51321 1.00000
  Nb4 Nb 0.61620 0.12941 0.48679 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.69913 0.75000 0.94913 1.00000
  Tc4 Tc 0.30087 0.25000 0.05087 1.00000
  H1 H 0.80513 0.80513 0.50000 1.00000
  H2 H 0.19487 0.69487 0.00000 1.00000
  H3 H 0.80513 0.30513 0.00000 1.00000
  H4 H 0.19487 0.19487 0.50000 1.00000
  H5 H 0.83273 0.86326 0.96947 1.00000
  H6 H 0.16727 0.13674 0.03053 1.00000
  H7 H 0.39379 0.36326 0.03053 1.00000
  H8 H 0.60621 0.63674 0.96947 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.50000 0.00000 1.00000
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