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Nd2NbGeN5

Alexandria ALEX

Alex-ID: agm005149598 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2NbGeN5
Alex-ID
agm005149598
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
242.45
ų
Cell a
3.2592
Å
Cell b
7.5035
Å
Cell c
10.1564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NbGeN5
Nd
4.00 · 22.2%
Nb
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.1080
eV/atom
Corrected total energy
-147.9326
eV
Raw total energy
-147.9326
eV

Electronic Structure

Indirect band gap
0.6401
eV
Direct band gap
0.7958
eV
DOS at Fermi level
-0.1156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Nd3(NbN3)2 Nd3Ge6N11 N2

Computed at

2023-01-16 18:38:07.528847

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: agm005149598).

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 agm005149598
data_agm005149598
_cell_length_a     3.25922
_cell_length_b     7.50349
_cell_length_c     10.15635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.54346
_cell_volume       242.45041
_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 0.87549 0.75099 0.80066 1.00000
  Nd2 Nd 0.11164 0.22328 0.68954 1.00000
  Nd3 Nd 0.12451 0.24901 0.30066 1.00000
  Nd4 Nd 0.88836 0.77672 0.18954 1.00000
  Nb1 Nb 0.77902 0.55803 0.51511 1.00000
  Nb2 Nb 0.22098 0.44197 0.01511 1.00000
  Ge1 Ge 0.55103 0.10206 0.95352 1.00000
  Ge2 Ge 0.44897 0.89794 0.45352 1.00000
  N1 N 0.34982 0.69964 0.99851 1.00000
  N2 N 0.67979 0.35959 0.87893 1.00000
  N3 N 0.49914 0.99829 0.78781 1.00000
  N4 N 0.28744 0.57488 0.64919 1.00000
  N5 N 0.95448 0.90895 0.55069 1.00000
  N6 N 0.65018 0.30036 0.49851 1.00000
  N7 N 0.32021 0.64041 0.37893 1.00000
  N8 N 0.50086 0.00171 0.28781 1.00000
  N9 N 0.71256 0.42512 0.14919 1.00000
  N10 N 0.04552 0.09105 0.05069 1.00000
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