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Nb2HgB

Alexandria ALEX

Alex-ID: agm002117151 · Space group: P-1 (#2)

Basic Information

Formula
Nb2HgB
Alex-ID
agm002117151
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.56
ų
Cell a
4.7998
Å
Cell b
4.9330
Å
Cell c
5.8296
Å
α angle
108.13
°
β angle
90.50
°
γ angle
102.63
°

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
0.4088
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-54.3294
eV
Raw total energy
-54.3294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0984
eV
DOS at Fermi level
3.8990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_935_spg2

Decomposition

Nb3B2 Nb Hg

Computed at

2021-09-28 01:35:05

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: agm002117151).

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 agm002117151
data_agm002117151
_cell_length_a     4.79979
_cell_length_b     4.93302
_cell_length_c     5.82958
_cell_angle_alpha  108.13189
_cell_angle_beta   90.49791
_cell_angle_gamma  102.63462
_cell_volume       127.55959
_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 0.12990 0.59916 0.71918 1.00000
  Nb2 Nb 0.87010 0.40084 0.28082 1.00000
  Nb3 Nb 0.74031 0.97800 0.61719 1.00000
  Nb4 Nb 0.25969 0.02200 0.38281 1.00000
  B1 B 0.59795 0.46270 0.60978 1.00000
  B2 B 0.40205 0.53730 0.39022 1.00000
  Hg1 Hg 0.30435 0.21043 0.94623 1.00000
  Hg2 Hg 0.69565 0.78957 0.05377 1.00000
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