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Np2B3C2

Alexandria ALEX

Alex-ID: agm002199850 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Np2B3C2
Alex-ID
agm002199850
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
82.72
ų
Cell a
3.3422
Å
Cell b
3.6608
Å
Cell c
6.9609
Å
α angle
90.00
°
β angle
103.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2B3C2
Np
2.00 · 28.6%
C
2.00 · 28.6%
B
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.1920
eV/atom
Corrected total energy
-65.7056
eV
Raw total energy
-65.7056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
10.5016
Total magnetisation
6.7031
μB

Additional Information

Prototype ID

A2B2C3_32_spg10

Decomposition

NpB2 Np2BC2 C

Computed at

2018-06-29 17:16:18

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: agm002199850).

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 agm002199850
data_agm002199850
_cell_length_a     3.34224
_cell_length_b     3.66075
_cell_length_c     6.96093
_cell_angle_alpha  90.00000
_cell_angle_beta   103.76592
_cell_angle_gamma  90.00000
_cell_volume       82.72148
_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
  Np1 Np 0.36719 0.50000 0.73594 1.00000
  Np2 Np 0.63281 0.50000 0.26406 1.00000
  C1 C 0.10795 0.00000 0.21462 1.00000
  C2 C 0.89205 0.00000 0.78538 1.00000
  B1 B 0.22055 0.00000 0.44133 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.77945 0.00000 0.55867 1.00000
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