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Nb3(HgPt)2

Alexandria ALEX

Alex-ID: agm009472129 · Space group: C2/m (#12)

Basic Information

Formula
Nb3(HgPt)2
Alex-ID
agm009472129
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.97
ų
Cell a
6.5212
Å
Cell b
6.5212
Å
Cell c
7.4010
Å
α angle
68.44
°
β angle
68.44
°
γ angle
26.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(HgPt)2
Nb
3.00 · 42.9%
Hg
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3328
eV/atom
Formation energy
-0.0541
eV/atom
Corrected total energy
-43.4856
eV
Raw total energy
-43.4856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1615_spg12

Decomposition

Nb3Pt Hg NbPt

Computed at

2024-06-24 11:17:03.224366

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: agm009472129).

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 agm009472129
data_agm009472129
_cell_length_a     6.52118
_cell_length_b     6.52118
_cell_length_c     7.40100
_cell_angle_alpha  68.43531
_cell_angle_beta   68.43531
_cell_angle_gamma  26.04237
_cell_volume       127.96937
_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 0.00000 1.00000
  Nb2 Nb 0.35407 0.35407 0.41510 1.00000
  Nb3 Nb 0.64593 0.64593 0.58490 1.00000
  Hg1 Hg 0.08313 0.08313 0.27725 1.00000
  Hg2 Hg 0.91687 0.91687 0.72275 1.00000
  Pt1 Pt 0.20120 0.20120 0.85072 1.00000
  Pt2 Pt 0.79880 0.79880 0.14928 1.00000
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