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Nd3AgN

Alexandria ALEX

Alex-ID: agm005805213 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3AgN
Alex-ID
agm005805213
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
247.84
ų
Cell a
3.7118
Å
Cell b
7.0020
Å
Cell c
9.8898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3AgN
Nd
6.00 · 60.0%
Ag
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.7127
eV/atom
Corrected total energy
-57.3688
eV
Raw total energy
-57.3688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
7.7202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Nd6N5 NdAg Nd

Computed at

2023-07-05 00:34:35.376386

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: agm005805213).

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 agm005805213
data_agm005805213
_cell_length_a     3.71182
_cell_length_b     7.00195
_cell_length_c     9.88980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.37030
_cell_volume       247.84237
_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 0.05443 0.10887 0.75000 1.00000
  Nd2 Nd 0.94557 0.89113 0.25000 1.00000
  Nd3 Nd 0.37896 0.75793 0.55522 1.00000
  Nd4 Nd 0.62104 0.24207 0.44478 1.00000
  Nd5 Nd 0.62104 0.24207 0.05522 1.00000
  Nd6 Nd 0.37896 0.75793 0.94478 1.00000
  Ag1 Ag 0.25140 0.50280 0.25000 1.00000
  Ag2 Ag 0.74860 0.49720 0.75000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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