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Nd2HgBi

Alexandria ALEX

Alex-ID: agm005758931 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2HgBi
Alex-ID
agm005758931
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.92
ų
Cell a
4.7681
Å
Cell b
4.3482
Å
Cell c
12.6762
Å
α angle
99.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HgBi
Nd
4.00 · 50.0%
Hg
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.6247
eV/atom
Corrected total energy
-32.5712
eV
Raw total energy
-32.5712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
5.9399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

NdHg NdBi

Computed at

2023-07-12 07:34:58.909735

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: agm005758931).

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 agm005758931
data_agm005758931
_cell_length_a     4.76809
_cell_length_b     4.34818
_cell_length_c     12.67624
_cell_angle_alpha  99.87557
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.91594
_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
  Nd1 Nd 0.75000 0.68166 0.36332 1.00000
  Nd2 Nd 0.25000 0.31834 0.63668 1.00000
  Nd3 Nd 0.75000 0.93775 0.87551 1.00000
  Nd4 Nd 0.25000 0.06225 0.12449 1.00000
  Hg1 Hg 0.25000 0.45689 0.91378 1.00000
  Hg2 Hg 0.75000 0.54311 0.08622 1.00000
  Bi1 Bi 0.25000 0.18882 0.37765 1.00000
  Bi2 Bi 0.75000 0.81118 0.62235 1.00000
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