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NdErGaN3

Alexandria ALEX

Alex-ID: agm005041998 · Space group: P2_1/m (#11)

Basic Information

Formula
NdErGaN3
Alex-ID
agm005041998
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
188.56
ų
Cell a
3.4361
Å
Cell b
7.2600
Å
Cell c
7.6267
Å
α angle
97.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErGaN3
Nd
2.00 · 16.7%
Er
2.00 · 16.7%
Ga
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2229
eV/atom
Formation energy
-1.1702
eV/atom
Corrected total energy
-86.4859
eV
Raw total energy
-86.4859
eV

Electronic Structure

Indirect band gap
0.9938
eV
Direct band gap
0.9996
eV
DOS at Fermi level
-0.0084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

NdN ErN GaN

Computed at

2022-07-08 17:32:35.566339

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: agm005041998).

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 agm005041998
data_agm005041998
_cell_length_a     3.43607
_cell_length_b     7.26002
_cell_length_c     7.62668
_cell_angle_alpha  97.65715
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.55802
_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 0.25000 0.17608 0.18657 1.00000
  Nd2 Nd 0.75000 0.82392 0.81343 1.00000
  Er1 Er 0.25000 0.63910 0.15223 1.00000
  Er2 Er 0.75000 0.36090 0.84777 1.00000
  Ga1 Ga 0.25000 0.10776 0.60347 1.00000
  Ga2 Ga 0.75000 0.89224 0.39653 1.00000
  N1 N 0.75000 0.86953 0.14167 1.00000
  N2 N 0.25000 0.13047 0.85833 1.00000
  N3 N 0.25000 0.83019 0.50710 1.00000
  N4 N 0.75000 0.16981 0.49290 1.00000
  N5 N 0.75000 0.40503 0.14227 1.00000
  N6 N 0.25000 0.59497 0.85773 1.00000
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