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Nd3Zn2B2N3

Alexandria ALEX

Alex-ID: agm002199552 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd3Zn2B2N3
Alex-ID
agm002199552
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.71
ų
Cell a
3.6880
Å
Cell b
3.6880
Å
Cell c
10.8836
Å
α angle
99.76
°
β angle
99.76
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Zn2B2N3
Zn
2.00 · 20.0%
B
2.00 · 20.0%
Nd
3.00 · 30.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-1.0034
eV/atom
Corrected total energy
-64.1197
eV
Raw total energy
-64.1197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.1648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

NdZn3 NdZn4 Nd3(BN2)2 NdB4

Computed at

2023-03-24 07:31:24.851135

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: agm002199552).

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 agm002199552
data_agm002199552
_cell_length_a     3.68801
_cell_length_b     3.68801
_cell_length_c     10.88361
_cell_angle_alpha  99.75769
_cell_angle_beta   99.75769
_cell_angle_gamma  90.05552
_cell_volume       143.71286
_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
  Zn1 Zn 0.25008 0.74993 0.50000 1.00000
  Zn2 Zn 0.74993 0.25008 0.50000 1.00000
  B1 B 0.81604 0.81604 0.63281 1.00000
  B2 B 0.18397 0.18397 0.36719 1.00000
  Nd1 Nd 0.62204 0.62204 0.24382 1.00000
  Nd2 Nd 0.37797 0.37797 0.75618 1.00000
  Nd3 Nd 0.00001 0.00001 0.00000 1.00000
  N1 N 0.88473 0.88473 0.76920 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.11528 0.11528 0.23080 1.00000
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