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Nd3B2Rh2N3

Alexandria ALEX

Alex-ID: agm002200933 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd3B2Rh2N3
Alex-ID
agm002200933
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.92
ų
Cell a
3.7914
Å
Cell b
3.7914
Å
Cell c
10.4283
Å
α angle
100.42
°
β angle
100.42
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3B2Rh2N3
Rh
2.00 · 20.0%
B
2.00 · 20.0%
Nd
3.00 · 30.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2643
eV/atom
Corrected total energy
-78.8758
eV
Raw total energy
-78.8758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.1122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_20_spg139

Decomposition

Nd3B2Rh2N3

Computed at

2023-03-24 07:30:33.617539

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: agm002200933).

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 agm002200933
data_agm002200933
_cell_length_a     3.79141
_cell_length_b     3.79141
_cell_length_c     10.42833
_cell_angle_alpha  100.41637
_cell_angle_beta   100.41637
_cell_angle_gamma  90.01163
_cell_volume       144.92081
_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
  Rh1 Rh 0.25006 0.74993 0.50000 1.00000
  Rh2 Rh 0.74993 0.25006 0.50000 1.00000
  B1 B 0.80560 0.80560 0.61119 1.00000
  B2 B 0.19440 0.19440 0.38881 1.00000
  Nd1 Nd 0.62473 0.62473 0.24909 1.00000
  Nd2 Nd 0.37526 0.37526 0.75091 1.00000
  Nd3 Nd 1.00000 1.00000 0.00000 1.00000
  N1 N 0.87855 0.87855 0.75715 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.12145 0.12145 0.24285 1.00000
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