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Hf4NbBi2

Alexandria ALEX

Alex-ID: agm003448982 · Space group: P2_1/m (#11)

Basic Information

Formula
Hf4NbBi2
Alex-ID
agm003448982
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
321.24
ų
Cell a
7.5548
Å
Cell b
5.9573
Å
Cell c
8.2249
Å
α angle
90.00
°
β angle
119.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4NbBi2
Hf
8.00 · 57.1%
Nb
2.00 · 14.3%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
0.0885
eV/atom
Corrected total energy
-114.0519
eV
Raw total energy
-114.0519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
12.6641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

Hf2NbBi Hf2Bi

Computed at

2022-02-18 03:24:37.128071

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: agm003448982).

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 agm003448982
data_agm003448982
_cell_length_a     7.55481
_cell_length_b     5.95727
_cell_length_c     8.22491
_cell_angle_alpha  90.00000
_cell_angle_beta   119.79270
_cell_angle_gamma  90.00000
_cell_volume       321.24453
_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
  Hf1 Hf 0.56903 0.50031 0.23397 1.00000
  Hf2 Hf 0.13719 0.75000 0.93751 1.00000
  Hf3 Hf 0.86281 0.25000 0.06249 1.00000
  Hf4 Hf 0.56903 0.99969 0.23397 1.00000
  Hf5 Hf 0.00620 0.25000 0.49622 1.00000
  Hf6 Hf 0.43097 0.00031 0.76603 1.00000
  Hf7 Hf 0.43097 0.49969 0.76603 1.00000
  Hf8 Hf 0.99380 0.75000 0.50378 1.00000
  Nb1 Nb 0.24053 0.75000 0.32575 1.00000
  Nb2 Nb 0.75947 0.25000 0.67425 1.00000
  Bi1 Bi 0.80461 0.75000 0.07710 1.00000
  Bi2 Bi 0.19539 0.25000 0.92290 1.00000
  Bi3 Bi 0.32144 0.25000 0.38691 1.00000
  Bi4 Bi 0.67856 0.75000 0.61309 1.00000
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