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NdZn11Ge

Alexandria ALEX

Alex-ID: agm005693201 · Space group: C2/m (#12)

Basic Information

Formula
NdZn11Ge
Alex-ID
agm005693201
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.56
ų
Cell a
5.3182
Å
Cell b
6.8803
Å
Cell c
6.9353
Å
α angle
81.12
°
β angle
67.45
°
γ angle
66.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZn11Ge
Nd
1.00 · 7.7%
Zn
11.00 · 84.6%
Ge
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.1309
eV/atom
Corrected total energy
-25.1514
eV
Raw total energy
-25.1514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

NdZn12 Nd2Zn17 Ge

Computed at

2023-06-29 15:42:22.597944

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: agm005693201).

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 agm005693201
data_agm005693201
_cell_length_a     5.31825
_cell_length_b     6.88030
_cell_length_c     6.93525
_cell_angle_alpha  81.12379
_cell_angle_beta   67.45424
_cell_angle_gamma  66.26982
_cell_volume       214.55786
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.27359 0.21326 0.21935 1.00000
  Zn2 Zn 0.72641 0.78674 0.78065 1.00000
  Zn3 Zn 0.50707 0.78674 0.21935 1.00000
  Zn4 Zn 0.49293 0.21326 0.78065 1.00000
  Zn5 Zn 0.34856 0.64664 0.63774 1.00000
  Zn6 Zn 0.65144 0.35336 0.36226 1.00000
  Zn7 Zn 0.01370 0.35336 0.63774 1.00000
  Zn8 Zn 0.98630 0.64664 0.36226 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
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