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Nb2HgB

Alexandria ALEX

Alex-ID: agm002117118 · Space group: P1 (#1)

Basic Information

Formula
Nb2HgB
Alex-ID
agm002117118
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.16
ų
Cell a
4.7003
Å
Cell b
4.8898
Å
Cell c
5.9838
Å
α angle
106.62
°
β angle
90.13
°
γ angle
100.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2HgB
Nb
4.00 · 50.0%
B
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5317
eV/atom
Formation energy
0.1262
eV/atom
Corrected total energy
-53.3461
eV
Raw total energy
-53.3461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0760
eV
DOS at Fermi level
4.8125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3107_spg2

Decomposition

Nb3B2 Nb Hg

Computed at

2021-09-28 01:35:22

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: agm002117118).

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 agm002117118
data_agm002117118
_cell_length_a     4.70025
_cell_length_b     4.88977
_cell_length_c     5.98376
_cell_angle_alpha  106.62195
_cell_angle_beta   90.13098
_cell_angle_gamma  100.92752
_cell_volume       129.15593
_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 0.53329 0.48882 0.10828 1.00000
  Nb2 Nb 0.02036 0.34030 0.78450 1.00000
  Nb3 Nb 0.58540 0.80686 0.73327 1.00000
  Nb4 Nb 0.69506 0.12932 0.35367 1.00000
  B1 B 0.50571 0.29078 0.70359 1.00000
  B2 B 0.29882 0.33099 0.46895 1.00000
  Hg1 Hg 0.12578 0.93703 0.04211 1.00000
  Hg2 Hg 0.06794 0.71981 0.43854 1.00000
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