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Y2NpCo6(B2C)3

Alexandria ALEX

Alex-ID: agm010895059 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2NpCo6(B2C)3
Alex-ID
agm010895059
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.76
ų
Cell a
15.6664
Å
Cell b
15.6664
Å
Cell c
15.6664
Å
α angle
167.06
°
β angle
167.06
°
γ angle
18.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NpCo6(B2C)3
Y
2.00 · 11.1%
Np
1.00 · 5.6%
Co
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.3892
eV/atom
Corrected total energy
-143.3512
eV
Raw total energy
-143.3512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
17.5204
Total magnetisation
2.2748
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

Y(CoB)4 Y(BC)2 NpCoBC YCoC2 C

Computed at

2024-05-02 12:13:58.810372

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: agm010895059).

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 agm010895059
data_agm010895059
_cell_length_a     15.66640
_cell_length_b     15.66640
_cell_length_c     15.66640
_cell_angle_alpha  167.06120
_cell_angle_beta   167.06120
_cell_angle_gamma  18.33753
_cell_volume       192.76087
_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
  Y1 Y 0.83253 0.83253 0.00000 1.00000
  Y2 Y 0.16747 0.16747 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.41740 0.91740 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Co3 Co 0.08260 0.58260 0.50000 1.00000
  Co4 Co 0.91740 0.41740 0.50000 1.00000
  Co5 Co 0.25000 0.75000 0.50000 1.00000
  Co6 Co 0.58260 0.08260 0.50000 1.00000
  B1 B 0.38249 0.38249 0.00000 1.00000
  B2 B 0.71499 0.71499 0.00000 1.00000
  B3 B 0.04940 0.04940 0.00000 1.00000
  B4 B 0.95060 0.95060 0.00000 1.00000
  B5 B 0.28501 0.28501 0.00000 1.00000
  B6 B 0.61751 0.61751 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33397 0.33397 0.00000 1.00000
  C3 C 0.66603 0.66603 0.00000 1.00000
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