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Nd2UGeN5

Alexandria ALEX

Alex-ID: agm005149680 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2UGeN5
Alex-ID
agm005149680
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
261.13
ų
Cell a
3.4642
Å
Cell b
7.4117
Å
Cell c
10.4601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2UGeN5
Nd
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1616
eV/atom
Formation energy
-1.1992
eV/atom
Corrected total energy
-152.0112
eV
Raw total energy
-152.0112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0950
eV
DOS at Fermi level
5.6045
Total magnetisation
1.3603
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Nd3Ge6N11 Nd2UN4 UN2 Ge

Computed at

2023-01-16 19:01:55.417621

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: agm005149680).

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 agm005149680
data_agm005149680
_cell_length_a     3.46421
_cell_length_b     7.41168
_cell_length_c     10.46006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.51497
_cell_volume       261.13163
_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 0.87091 0.74182 0.82035 1.00000
  Nd2 Nd 0.10705 0.21410 0.67976 1.00000
  Nd3 Nd 0.12909 0.25818 0.32035 1.00000
  Nd4 Nd 0.89295 0.78590 0.17976 1.00000
  U1 U 0.79457 0.58914 0.52312 1.00000
  U2 U 0.20543 0.41086 0.02312 1.00000
  Ge1 Ge 0.54440 0.08879 0.94098 1.00000
  Ge2 Ge 0.45560 0.91121 0.44098 1.00000
  N1 N 0.35085 0.70171 0.00535 1.00000
  N2 N 0.68004 0.36009 0.88488 1.00000
  N3 N 0.49306 0.98613 0.78103 1.00000
  N4 N 0.28754 0.57507 0.65680 1.00000
  N5 N 0.95719 0.91438 0.53170 1.00000
  N6 N 0.64915 0.29829 0.50535 1.00000
  N7 N 0.31996 0.63991 0.38488 1.00000
  N8 N 0.50694 0.01387 0.28103 1.00000
  N9 N 0.71246 0.42493 0.15680 1.00000
  N10 N 0.04281 0.08562 0.03170 1.00000
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