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Nd3Hg2Ge3

Alexandria ALEX

Alex-ID: agm009092040 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3Hg2Ge3
Alex-ID
agm009092040
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
392.60
ų
Cell a
6.2277
Å
Cell b
6.2277
Å
Cell c
15.1926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Hg2Ge3
Nd
6.00 · 37.5%
Hg
4.00 · 25.0%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.5609
eV/atom
Corrected total energy
-66.7570
eV
Raw total energy
-66.7570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

NdHg3 Nd2HgGe2 Nd3Ge5

Computed at

2024-03-05 00:03:26.955455

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: agm009092040).

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 agm009092040
data_agm009092040
_cell_length_a     6.22772
_cell_length_b     6.22772
_cell_length_c     15.19264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.21871
_cell_volume       392.60312
_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 0.06481 0.93519 0.88399 1.00000
  Nd2 Nd 0.93519 0.06481 0.38399 1.00000
  Nd3 Nd 0.06481 0.93519 0.61601 1.00000
  Nd4 Nd 0.93519 0.06481 0.11601 1.00000
  Nd5 Nd 0.34870 0.65130 0.75000 1.00000
  Nd6 Nd 0.65130 0.34870 0.25000 1.00000
  Hg1 Hg 0.22856 0.77144 0.40193 1.00000
  Hg2 Hg 0.77144 0.22856 0.90193 1.00000
  Hg3 Hg 0.22856 0.77144 0.09807 1.00000
  Hg4 Hg 0.77144 0.22856 0.59807 1.00000
  Ge1 Ge 0.39597 0.60403 0.95886 1.00000
  Ge2 Ge 0.60403 0.39597 0.45886 1.00000
  Ge3 Ge 0.39597 0.60403 0.54114 1.00000
  Ge4 Ge 0.60403 0.39597 0.04114 1.00000
  Ge5 Ge 0.61857 0.38143 0.75000 1.00000
  Ge6 Ge 0.38143 0.61857 0.25000 1.00000
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