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Nd6Ga5Hg

Alexandria ALEX

Alex-ID: agm006138043 · Space group: Cmmm (#65)

Basic Information

Formula
Nd6Ga5Hg
Alex-ID
agm006138043
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
310.79
ų
Cell a
5.2805
Å
Cell b
7.4399
Å
Cell c
8.3483
Å
α angle
90.00
°
β angle
71.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ga5Hg
Nd
6.00 · 50.0%
Hg
1.00 · 8.3%
Ga
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.5265
eV/atom
Corrected total energy
-50.4598
eV
Raw total energy
-50.4598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

NdGa NdHg

Computed at

2023-09-16 21:48:45.435464

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: agm006138043).

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 agm006138043
data_agm006138043
_cell_length_a     5.28048
_cell_length_b     7.43986
_cell_length_c     8.34835
_cell_angle_alpha  90.00001
_cell_angle_beta   71.36917
_cell_angle_gamma  90.00003
_cell_volume       310.78666
_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 0.83060 0.74795 0.33862 1.00000
  Nd2 Nd 0.83060 0.25205 0.33862 1.00000
  Nd3 Nd 0.50000 0.25491 0.00000 1.00000
  Nd4 Nd 0.50000 0.74509 1.00000 1.00000
  Nd5 Nd 0.16940 0.74795 0.66138 1.00000
  Nd6 Nd 0.16940 0.25205 0.66138 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66542 0.50000 0.66911 1.00000
  Ga2 Ga 0.33712 0.00000 0.32583 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.66288 1.00000 0.67417 1.00000
  Ga5 Ga 0.33458 0.50000 0.33089 1.00000
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