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NbReMo3

Alexandria ALEX

Alex-ID: agm005777331 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NbReMo3
Alex-ID
agm005777331
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
321.81
ų
Cell a
7.7655
Å
Cell b
7.7655
Å
Cell c
10.0523
Å
α angle
50.12
°
β angle
50.12
°
γ angle
48.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbReMo3
Nb
4.00 · 20.0%
Re
4.00 · 20.0%
Mo
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.0615
eV/atom
Corrected total energy
-221.2741
eV
Raw total energy
-221.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
13.6903
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_8475_spg15

Decomposition

ReMo3 NbMo6 NbRe

Computed at

2023-07-04 20:50:53.699959

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: agm005777331).

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 agm005777331
data_agm005777331
_cell_length_a     7.76548
_cell_length_b     7.76548
_cell_length_c     10.05229
_cell_angle_alpha  50.11548
_cell_angle_beta   50.11548
_cell_angle_gamma  48.25236
_cell_volume       321.81474
_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 0.47332 0.72570 0.85024 1.00000
  Nb2 Nb 0.27430 0.52668 0.64976 1.00000
  Nb3 Nb 0.52668 0.27430 0.14976 1.00000
  Nb4 Nb 0.72570 0.47332 0.35024 1.00000
  Re1 Re 0.87789 0.12211 0.25000 1.00000
  Re2 Re 0.12211 0.87789 0.75000 1.00000
  Re3 Re 0.37269 0.62731 0.25000 1.00000
  Re4 Re 0.62731 0.37269 0.75000 1.00000
  Mo1 Mo 0.77744 0.02470 0.64822 1.00000
  Mo2 Mo 0.97530 0.22256 0.85178 1.00000
  Mo3 Mo 0.22256 0.97530 0.35178 1.00000
  Mo4 Mo 0.02470 0.77744 0.14822 1.00000
  Mo5 Mo 0.32555 0.07631 0.95161 1.00000
  Mo6 Mo 0.92369 0.67445 0.54839 1.00000
  Mo7 Mo 0.67445 0.92369 0.04839 1.00000
  Mo8 Mo 0.07631 0.32555 0.45161 1.00000
  Mo9 Mo 0.57767 0.82651 0.45019 1.00000
  Mo10 Mo 0.17349 0.42233 0.04981 1.00000
  Mo11 Mo 0.42233 0.17349 0.54981 1.00000
  Mo12 Mo 0.82651 0.57767 0.95019 1.00000
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