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NbCu3(H6Se)2

Alexandria ALEX

Alex-ID: agm006647150 · Space group: R-3m (#166)

Basic Information

Formula
NbCu3(H6Se)2
Alex-ID
agm006647150
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.92
ų
Cell a
5.7408
Å
Cell b
5.7408
Å
Cell c
5.7408
Å
α angle
71.41
°
β angle
71.41
°
γ angle
71.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCu3(H6Se)2
Nb
1.00 · 5.6%
Cu
3.00 · 16.7%
H
12.00 · 66.7%
Se
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4404
eV/atom
Formation energy
0.2476
eV/atom
Corrected total energy
-63.9508
eV
Raw total energy
-63.9508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
3.2035
Total magnetisation
1.9987
μB

Additional Information

Prototype ID

AB2C3D12_165_spg1

Decomposition

CuH4 NbHSe2 Cu

Computed at

2024-01-27 06:50:02.737864

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: agm006647150).

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 agm006647150
data_agm006647150
_cell_length_a     5.74076
_cell_length_b     5.74076
_cell_length_c     5.74076
_cell_angle_alpha  71.40791
_cell_angle_beta   71.40791
_cell_angle_gamma  71.40791
_cell_volume       164.92135
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.90123 0.23219 0.23219 1.00000
  H2 H 0.42856 0.82840 0.82840 1.00000
  H3 H 0.82840 0.82840 0.42856 1.00000
  H4 H 0.23219 0.23219 0.90123 1.00000
  H5 H 0.82840 0.42856 0.82840 1.00000
  H6 H 0.23219 0.90123 0.23219 1.00000
  H7 H 0.09877 0.76781 0.76781 1.00000
  H8 H 0.57144 0.17160 0.17160 1.00000
  H9 H 0.17160 0.17160 0.57144 1.00000
  H10 H 0.76781 0.76781 0.09877 1.00000
  H11 H 0.17160 0.57144 0.17160 1.00000
  H12 H 0.76781 0.09877 0.76781 1.00000
  Se1 Se 0.63664 0.63664 0.63664 1.00000
  Se2 Se 0.36336 0.36336 0.36336 1.00000
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