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NdDyGe

Alexandria ALEX

Alex-ID: agm003608967 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
NdDyGe
Alex-ID
agm003608967
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
185.41
ų
Cell a
4.3112
Å
Cell b
4.3112
Å
Cell c
11.5190
Å
α angle
90.00
°
β angle
89.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyGe
Nd
2.00 · 33.3%
Dy
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
-0.3869
eV/atom
Corrected total energy
-30.3084
eV
Raw total energy
-30.3084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.5643
Total magnetisation
1.5023
μB

Additional Information

Prototype ID

ABC_1180_spg156

Decomposition

Nd4Ge3 Dy5Ge3 Nd

Computed at

2022-03-15 13:03:13.991015

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: agm003608967).

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 agm003608967
data_agm003608967
_cell_length_a     4.31116
_cell_length_b     4.31117
_cell_length_c     11.51904
_cell_angle_alpha  89.99610
_cell_angle_beta   89.98883
_cell_angle_gamma  59.99816
_cell_volume       185.40797
_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 0.15482 0.56078 0.01794 1.00000
  Nd2 Nd 0.15486 0.56078 0.56017 1.00000
  Dy1 Dy 0.82147 0.22744 0.78906 1.00000
  Dy2 Dy 0.48819 0.89406 0.28906 1.00000
  Ge1 Ge 0.82162 0.22737 0.14891 1.00000
  Ge2 Ge 0.82167 0.22737 0.42925 1.00000
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