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Ca3NpNi8(B2C)4

Alexandria ALEX

Alex-ID: agm011028041 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca3NpNi8(B2C)4
Alex-ID
agm011028041
Elements
5
Sites
24
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
262.00
ų
Cell a
3.5690
Å
Cell b
3.5690
Å
Cell c
20.5690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3NpNi8(B2C)4
Ca
3.00 · 12.5%
Np
1.00 · 4.2%
Ni
8.00 · 33.3%
B
8.00 · 33.3%
C
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.3305
eV/atom
Corrected total energy
-163.4646
eV
Raw total energy
-163.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2529
Total magnetisation
4.2385
μB

Additional Information

Prototype ID

AB3C4D8E8_0_spg123

Decomposition

Ca(Ni2B)6 Ca3Ni7B2 NpNiBC NpB2 Ca(BC)2

Computed at

2024-05-11 00:09:12.545063

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: agm011028041).

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 agm011028041
data_agm011028041
_cell_length_a     3.56899
_cell_length_b     3.56899
_cell_length_c     20.56903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.00255
_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
  Ca1 Ca 0.00000 0.00000 0.24999 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.75001 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.12538 1.00000
  Ni2 Ni 0.50000 0.00000 0.37532 1.00000
  Ni3 Ni 0.00000 0.50000 0.62468 1.00000
  Ni4 Ni 0.50000 0.00000 0.87462 1.00000
  Ni5 Ni 0.50000 0.00000 0.12538 1.00000
  Ni6 Ni 0.00000 0.50000 0.37532 1.00000
  Ni7 Ni 0.50000 0.00000 0.62468 1.00000
  Ni8 Ni 0.00000 0.50000 0.87462 1.00000
  B1 B 0.50000 0.50000 0.17946 1.00000
  B2 B 0.00000 0.00000 0.42843 1.00000
  B3 B 0.50000 0.50000 0.67757 1.00000
  B4 B 0.00000 0.00000 0.92678 1.00000
  B5 B 0.00000 0.00000 0.07322 1.00000
  B6 B 0.50000 0.50000 0.32243 1.00000
  B7 B 0.00000 0.00000 0.57157 1.00000
  B8 B 0.50000 0.50000 0.82054 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.25105 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.50000 0.50000 0.74895 1.00000
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