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NbTeHPdICl

Alexandria ALEX

Alex-ID: agm002075813 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
NbTeHPdICl
Alex-ID
agm002075813
Elements
6
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
268.40
ų
Cell a
6.6142
Å
Cell b
3.5826
Å
Cell c
12.7730
Å
α angle
90.00
°
β angle
117.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTeHPdICl
Nb
2.00 · 16.7%
Te
2.00 · 16.7%
H
2.00 · 16.7%
Pd
2.00 · 16.7%
I
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2924
eV/atom
Formation energy
-0.4084
eV/atom
Corrected total energy
-53.7969
eV
Raw total energy
-53.7969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0810
eV
DOS at Fermi level
6.1606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_255_spg8

Decomposition

NbHI3 Nb3ICl6 H9I Te2Pd3 NbH2 NbTe2H

Computed at

2021-11-09 03:53:05.286566

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: agm002075813).

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 agm002075813
data_agm002075813
_cell_length_a     6.61417
_cell_length_b     3.58259
_cell_length_c     12.77301
_cell_angle_alpha  90.00000
_cell_angle_beta   117.52950
_cell_angle_gamma  90.00000
_cell_volume       268.39693
_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 0.67032 0.00000 0.07701 1.00000
  Nb2 Nb 0.67032 0.50000 0.57701 1.00000
  Te1 Te 0.41713 0.00000 0.63965 1.00000
  Te2 Te 0.41713 0.50000 0.13965 1.00000
  H1 H 0.93125 0.00000 0.05232 1.00000
  H2 H 0.93125 0.50000 0.55232 1.00000
  Pd1 Pd 0.13327 0.00000 0.99094 1.00000
  Pd2 Pd 0.13327 0.50000 0.49094 1.00000
  I1 I 0.99867 0.00000 0.75088 1.00000
  I2 I 0.99867 0.50000 0.25088 1.00000
  Cl1 Cl 0.58646 0.00000 0.41967 1.00000
  Cl2 Cl 0.58646 0.50000 0.91967 1.00000
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