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NbTePdRuI

Alexandria ALEX

Alex-ID: agm002111815 · Space group: Cm (#8)

Basic Information

Formula
NbTePdRuI
Alex-ID
agm002111815
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
278.43
ų
Cell a
8.4830
Å
Cell b
4.2082
Å
Cell c
7.8923
Å
α angle
90.00
°
β angle
98.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTePdRuI
Nb
2.00 · 20.0%
Te
2.00 · 20.0%
Pd
2.00 · 20.0%
Ru
2.00 · 20.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3287
eV/atom
Formation energy
-0.0685
eV/atom
Corrected total energy
-59.1451
eV
Raw total energy
-59.1451
eV

Electronic Structure

Indirect band gap
0.1088
eV
Direct band gap
0.1222
eV
DOS at Fermi level
3.0133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1482_spg8

Decomposition

NbPd3 NbPd2Ru Nb3Ru5 Te2Ru Nb3TeI7

Computed at

2021-11-11 15:24:15.559683

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: agm002111815).

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 agm002111815
data_agm002111815
_cell_length_a     8.48298
_cell_length_b     4.20819
_cell_length_c     7.89225
_cell_angle_alpha  90.00000
_cell_angle_beta   98.78834
_cell_angle_gamma  90.00000
_cell_volume       278.42981
_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 0.78743 0.00000 0.29851 1.00000
  Nb2 Nb 0.78743 0.50000 0.79851 1.00000
  Te1 Te 0.49742 0.00000 0.91059 1.00000
  Te2 Te 0.49742 0.50000 0.41059 1.00000
  Pd1 Pd 0.62093 0.00000 0.60501 1.00000
  Pd2 Pd 0.62093 0.50000 0.10501 1.00000
  Ru1 Ru 0.81285 0.00000 0.96104 1.00000
  Ru2 Ru 0.81285 0.50000 0.46104 1.00000
  I1 I 0.08096 0.00000 0.17937 1.00000
  I2 I 0.08096 0.50000 0.67937 1.00000
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