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Ce3Ni2B2N3

Alexandria ALEX

Alex-ID: agm002200906 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce3Ni2B2N3
Alex-ID
agm002200906
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.34
ų
Cell a
3.5749
Å
Cell b
3.5749
Å
Cell c
10.4309
Å
α angle
99.86
°
β angle
99.86
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ni2B2N3
Ni
2.00 · 20.0%
B
2.00 · 20.0%
Ce
3.00 · 30.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2360
eV/atom
Corrected total energy
-78.9422
eV
Raw total energy
-78.9422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.9757
Total magnetisation
-0.0402
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

Ce3Ni2B2N3

Computed at

2018-10-08 23:37:23

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: agm002200906).

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 agm002200906
data_agm002200906
_cell_length_a     3.57491
_cell_length_b     3.57491
_cell_length_c     10.43086
_cell_angle_alpha  99.86107
_cell_angle_beta   99.86107
_cell_angle_gamma  90.01030
_cell_volume       129.33624
_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
  Ni1 Ni 0.24989 0.74984 0.49977 1.00000
  Ni2 Ni 0.74984 0.24989 0.49977 1.00000
  B1 B 0.80876 0.80876 0.61715 1.00000
  B2 B 0.19121 0.19121 0.38279 1.00000
  Ce1 Ce 0.62668 0.62668 0.25365 1.00000
  Ce2 Ce 0.37338 0.37338 0.74644 1.00000
  Ce3 Ce 0.00009 0.00009 0.00014 1.00000
  N1 N 0.88132 0.88132 0.76219 1.00000
  N2 N 0.50017 0.50017 0.00031 1.00000
  N3 N 0.11869 0.11869 0.23779 1.00000
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