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Nb7(RuC)2

Alexandria ALEX

Alex-ID: agm003320105 · Space group: Imm2 (#44)

Basic Information

Formula
Nb7(RuC)2
Alex-ID
agm003320105
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
168.14
ų
Cell a
3.0334
Å
Cell b
8.2648
Å
Cell c
8.2648
Å
α angle
56.06
°
β angle
79.43
°
γ angle
79.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb7(RuC)2
Nb
7.00 · 63.6%
Ru
2.00 · 18.2%
C
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3048
eV/atom
Formation energy
-0.0706
eV/atom
Corrected total energy
-108.2642
eV
Raw total energy
-108.2642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

Nb3Ru5 Nb5Ru3 Nb2C

Computed at

2022-01-22 06:47:03.916589

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: agm003320105).

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 agm003320105
data_agm003320105
_cell_length_a     3.03341
_cell_length_b     8.26482
_cell_length_c     8.26482
_cell_angle_alpha  56.05764
_cell_angle_beta   79.42554
_cell_angle_gamma  79.42554
_cell_volume       168.14049
_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 0.81715 0.08915 0.27654 1.00000
  Nb2 Nb 0.83996 0.41832 0.90177 1.00000
  Nb3 Nb 0.50000 0.02796 0.97204 1.00000
  Nb4 Nb 0.63399 0.45821 0.27380 1.00000
  Nb5 Nb 0.36601 0.72620 0.54179 1.00000
  Nb6 Nb 0.18285 0.72346 0.91085 1.00000
  Nb7 Nb 0.16004 0.09823 0.58168 1.00000
  Ru1 Ru 0.00000 0.74269 0.25731 1.00000
  Ru2 Ru 0.50000 0.34940 0.65060 1.00000
  C1 C 0.75034 0.85979 0.63954 1.00000
  C2 C 0.24966 0.36046 0.14021 1.00000
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