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Ca(Np4B3)2

Alexandria ALEX

Alex-ID: agm073003261 · Space group: P-1 (#2)

Basic Information

Formula
Ca(Np4B3)2
Alex-ID
agm073003261
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.83
ų
Cell a
4.9877
Å
Cell b
5.6694
Å
Cell c
9.0779
Å
α angle
93.76
°
β angle
96.63
°
γ angle
113.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Np4B3)2
Ca
1.00 · 6.7%
Np
8.00 · 53.3%
B
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3762
eV/atom
Formation energy
0.1347
eV/atom
Corrected total energy
-143.5715
eV
Raw total energy
-143.5715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
28.6600
Total magnetisation
-5.9175
μB

Additional Information

Prototype ID

AB6C8_83_spg148

Decomposition

NpB2 Ca Np

Computed at

2024-10-05 12:57:32.910594

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: agm073003261).

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 agm073003261
data_agm073003261
_cell_length_a     4.98768
_cell_length_b     5.66937
_cell_length_c     9.07795
_cell_angle_alpha  93.76174
_cell_angle_beta   96.62521
_cell_angle_gamma  113.08869
_cell_volume       232.82597
_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 0.00000 1.00000
  Np1 Np 0.62450 0.32178 0.87994 1.00000
  Np2 Np 0.37550 0.67822 0.12006 1.00000
  Np3 Np 0.16658 0.76565 0.45510 1.00000
  Np4 Np 0.49823 0.37137 0.38569 1.00000
  Np5 Np 0.78091 0.90427 0.33367 1.00000
  Np6 Np 0.83342 0.23435 0.54490 1.00000
  Np7 Np 0.50177 0.62863 0.61431 1.00000
  Np8 Np 0.21909 0.09573 0.66633 1.00000
  B1 B 0.65133 0.19437 0.14508 1.00000
  B2 B 0.97885 0.35263 0.26705 1.00000
  B3 B 0.82461 0.53351 0.16675 1.00000
  B4 B 0.34867 0.80563 0.85492 1.00000
  B5 B 0.02115 0.64737 0.73295 1.00000
  B6 B 0.17539 0.46649 0.83325 1.00000
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