Nb3(ReMo3)2

Alexandria ALEX

Alex-ID: agm005610364 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula

Nb3(ReMo3)2

Alex-ID

agm005610364

Elements

Sites

Space group

P2/m (#10)

Crystal system

monoclinic

Volume

374.91

Å³

Cell a

8.4840

Cell b

5.0938

Cell c

8.6846

α angle

90.00

β angle

90.00

γ angle

87.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nb3(ReMo3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.4022

eV/atom

Formation energy

0.2525

eV/atom

Corrected total energy

-234.6288

Raw total energy

-234.6288

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0364

DOS at Fermi level

21.9427

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_440_spg10

Decomposition

NbMo6 NbRe

Computed at

2023-06-12 19:45:32.369814

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: agm005610364).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005610364
data_agm005610364
_cell_length_a     8.48401
_cell_length_b     5.09378
_cell_length_c     8.68462
_cell_angle_alpha  89.99973
_cell_angle_beta   89.99980
_cell_angle_gamma  87.34880
_cell_volume       374.90980
_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 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.73478 1.00000
  Nb3 Nb 1.00000 0.50000 0.26522 1.00000
  Nb4 Nb 0.50000 1.00000 0.33315 1.00000
  Nb5 Nb 0.50000 0.00000 0.66685 1.00000
  Nb6 Nb 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50123 0.24526 1.00000 1.00000
  Re2 Re 0.19929 0.25461 0.50000 1.00000
  Re3 Re 0.80071 0.74539 0.50000 1.00000
  Re4 Re 0.49877 0.75474 0.00000 1.00000
  Mo1 Mo 0.17272 0.50258 1.00000 1.00000
  Mo2 Mo 0.33744 0.50875 0.24526 1.00000
  Mo3 Mo 0.33744 0.50875 0.75474 1.00000
  Mo4 Mo 0.76338 0.99410 0.81929 1.00000
  Mo5 Mo 0.76338 0.99410 0.18071 1.00000
  Mo6 Mo 0.83293 0.21766 0.50000 1.00000
  Mo7 Mo 0.16707 0.78234 0.50000 1.00000
  Mo8 Mo 0.23662 0.00590 0.18071 1.00000
  Mo9 Mo 0.23662 0.00590 0.81929 1.00000
  Mo10 Mo 0.66256 0.49125 0.75474 1.00000
  Mo11 Mo 0.66256 0.49125 0.24526 1.00000
  Mo12 Mo 0.82728 0.49742 0.00000 1.00000

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