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NdGe5

Alexandria ALEX

Alex-ID: agm001192522 · Space group: Cmmm (#65)

Basic Information

Formula
NdGe5
Alex-ID
agm001192522
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
125.49
ų
Cell a
3.7394
Å
Cell b
4.9844
Å
Cell c
7.1791
Å
α angle
110.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGe5
Ge
5.00 · 83.3%
Nd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2264
eV/atom
Formation energy
-0.1072
eV/atom
Corrected total energy
-28.5022
eV
Raw total energy
-28.5022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Nd4Ge7 Ge

Computed at

2021-05-15 19:08:51

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: agm001192522).

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 agm001192522
data_agm001192522
_cell_length_a     3.73942
_cell_length_b     4.98436
_cell_length_c     7.17906
_cell_angle_alpha  110.31282
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.48622
_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
  Ge1 Ge 0.00000 0.65585 0.31171 1.00000
  Ge2 Ge 0.00000 0.34415 0.68829 1.00000
  Ge3 Ge 0.50000 0.50000 0.00000 1.00000
  Ge4 Ge 0.50000 0.19353 0.38707 1.00000
  Ge5 Ge 0.50000 0.80647 0.61293 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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