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Nd2GaHgGe

Alexandria ALEX

Alex-ID: agm005000673 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd2GaHgGe
Alex-ID
agm005000673
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
265.08
ų
Cell a
4.6161
Å
Cell b
7.5615
Å
Cell c
7.5951
Å
α angle
90.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GaHgGe
Nd
4.00 · 40.0%
Ga
2.00 · 20.0%
Hg
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-0.5402
eV/atom
Corrected total energy
-40.5063
eV
Raw total energy
-40.5063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9472
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1543_spg11

Decomposition

NdHg2 NdGa2 NdGe

Computed at

2022-07-04 06:55:58.420353

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: agm005000673).

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 agm005000673
data_agm005000673
_cell_length_a     4.61607
_cell_length_b     7.56149
_cell_length_c     7.59507
_cell_angle_alpha  90.75156
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.07834
_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 0.78441 0.50386 1.00000
  Nd2 Nd 0.75000 0.77595 0.00048 1.00000
  Nd3 Nd 0.25000 0.21559 0.49614 1.00000
  Nd4 Nd 0.25000 0.22405 0.99952 1.00000
  Ga1 Ga 0.25000 0.57846 0.73724 1.00000
  Ga2 Ga 0.75000 0.42154 0.26276 1.00000
  Hg1 Hg 0.25000 0.61196 0.25543 1.00000
  Hg2 Hg 0.75000 0.38804 0.74457 1.00000
  Ge1 Ge 0.25000 0.90687 0.75529 1.00000
  Ge2 Ge 0.75000 0.09313 0.24471 1.00000
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