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Y2NbGeN5

Alexandria ALEX

Alex-ID: agm005149248 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2NbGeN5
Alex-ID
agm005149248
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
222.84
ų
Cell a
3.1901
Å
Cell b
7.0613
Å
Cell c
10.1550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NbGeN5
Y
4.00 · 22.2%
Nb
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.2172
eV/atom
Corrected total energy
-156.6600
eV
Raw total energy
-156.6600
eV

Electronic Structure

Indirect band gap
0.3741
eV
Direct band gap
0.5858
eV
DOS at Fermi level
0.0395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

YN6 Y(NbN2)2 YN Ge3N4

Computed at

2023-01-16 18:53:33.170143

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: agm005149248).

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 agm005149248
data_agm005149248
_cell_length_a     3.19010
_cell_length_b     7.06129
_cell_length_c     10.15497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.05500
_cell_volume       222.84067
_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
  Y1 Y 0.87077 0.74154 0.77860 1.00000
  Y2 Y 0.11789 0.23577 0.71145 1.00000
  Y3 Y 0.12923 0.25846 0.27860 1.00000
  Y4 Y 0.88211 0.76423 0.21145 1.00000
  Nb1 Nb 0.77368 0.54735 0.50355 1.00000
  Nb2 Nb 0.22632 0.45265 0.00355 1.00000
  Ge1 Ge 0.50969 0.01939 0.97356 1.00000
  Ge2 Ge 0.49031 0.98061 0.47356 1.00000
  N1 N 0.37090 0.74179 0.00867 1.00000
  N2 N 0.70296 0.40593 0.86650 1.00000
  N3 N 0.50058 0.00115 0.79069 1.00000
  N4 N 0.28607 0.57215 0.64269 1.00000
  N5 N 0.94283 0.88566 0.54827 1.00000
  N6 N 0.62910 0.25821 0.50867 1.00000
  N7 N 0.29704 0.59407 0.36650 1.00000
  N8 N 0.49942 0.99885 0.29069 1.00000
  N9 N 0.71393 0.42785 0.14269 1.00000
  N10 N 0.05717 0.11434 0.04827 1.00000
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