Np3Co29(Si2B5)2

Alexandria ALEX

Alex-ID: agm016865875 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula

Np3Co29(Si2B5)2

Alex-ID

agm016865875

Elements

Sites

Space group

P4/nmm (#129)

Crystal system

tetragonal

Volume

957.29

Å³

Cell a

11.0915

Cell b

11.0915

Cell c

7.7814

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np3Co29(Si2B5)2

6.00 · 6.5%

58.00 · 63.0%

8.00 · 8.7%

20.00 · 21.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3709

eV/atom

Corrected total energy

-700.8433

Raw total energy

-700.8432

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

110.8980

Total magnetisation

19.3299

μB

Additional Information

Prototype ID

A3B4C10D29_0_spg129

Decomposition

Np3Co29(Si2B5)2

Computed at

2024-08-25 10:42:30.955465

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: agm016865875).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016865875
data_agm016865875
_cell_length_a     11.09154
_cell_length_b     11.09154
_cell_length_c     7.78142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       957.28815
_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 0.75000 0.25000 0.00000 1.00000
  Np2 Np 0.75000 0.75000 0.00000 1.00000
  Np3 Np 0.25000 0.25000 0.00000 1.00000
  Np4 Np 0.25000 0.75000 0.00000 1.00000
  Np5 Np 0.50000 0.50000 0.50000 1.00000
  Np6 Np 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.83865 0.17353 0.33516 1.00000
  Co2 Co 0.77056 0.50000 0.52514 1.00000
  Co3 Co 0.00000 0.27056 0.52514 1.00000
  Co4 Co 0.00000 0.72944 0.52514 1.00000
  Co5 Co 0.33451 0.00000 0.97295 1.00000
  Co6 Co 0.50000 0.16549 0.97295 1.00000
  Co7 Co 0.50000 0.83451 0.97295 1.00000
  Co8 Co 0.66549 0.00000 0.97295 1.00000
  Co9 Co 0.16549 0.50000 0.02705 1.00000
  Co10 Co 0.83451 0.50000 0.02705 1.00000
  Co11 Co 0.00000 0.33451 0.02705 1.00000
  Co12 Co 0.00000 0.66549 0.02705 1.00000
  Co13 Co 0.38146 0.88146 0.24573 1.00000
  Co14 Co 0.38146 0.11854 0.24573 1.00000
  Co15 Co 0.61854 0.88146 0.24573 1.00000
  Co16 Co 0.61854 0.11854 0.24573 1.00000
  Co17 Co 0.11854 0.38146 0.75427 1.00000
  Co18 Co 0.88146 0.61854 0.75427 1.00000
  Co19 Co 0.88146 0.38146 0.75427 1.00000
  Co20 Co 0.11854 0.61854 0.75427 1.00000
  Co21 Co 0.38974 0.88974 0.70058 1.00000
  Co22 Co 0.38974 0.11026 0.70058 1.00000
  Co23 Co 0.61026 0.88974 0.70058 1.00000
  Co24 Co 0.61026 0.11026 0.70058 1.00000
  Co25 Co 0.11026 0.38974 0.29942 1.00000
  Co26 Co 0.88974 0.61026 0.29942 1.00000
  Co27 Co 0.88974 0.38974 0.29942 1.00000
  Co28 Co 0.11026 0.61026 0.29942 1.00000
  Co29 Co 0.83865 0.82647 0.33516 1.00000
  Co30 Co 0.32647 0.66135 0.33516 1.00000
  Co31 Co 0.67353 0.33865 0.33516 1.00000
  Co32 Co 0.16135 0.17353 0.33516 1.00000
  Co33 Co 0.66135 0.32647 0.66484 1.00000
  Co34 Co 0.33865 0.67353 0.66484 1.00000
  Co35 Co 0.82647 0.83865 0.66484 1.00000
  Co36 Co 0.10981 0.00000 0.88813 1.00000
  Co37 Co 0.66135 0.67353 0.66484 1.00000
  Co38 Co 0.17353 0.83865 0.66484 1.00000
  Co39 Co 0.82647 0.16135 0.66484 1.00000
  Co40 Co 0.33865 0.32647 0.66484 1.00000
  Co41 Co 0.22944 0.50000 0.52514 1.00000
  Co42 Co 0.50000 0.39019 0.88813 1.00000
  Co43 Co 0.67353 0.66135 0.33516 1.00000
  Co44 Co 0.32647 0.33865 0.33516 1.00000
  Co45 Co 0.50000 0.60981 0.88813 1.00000
  Co46 Co 0.89019 0.00000 0.88813 1.00000
  Co47 Co 0.00000 0.50000 0.53456 1.00000
  Co48 Co 0.50000 0.00000 0.46544 1.00000
  Co49 Co 0.60981 0.50000 0.11187 1.00000
  Co50 Co 0.72944 0.00000 0.47486 1.00000
  Co51 Co 0.50000 0.77056 0.47486 1.00000
  Co52 Co 0.50000 0.22944 0.47486 1.00000
  Co53 Co 0.27056 0.00000 0.47486 1.00000
  Co54 Co 0.00000 0.10981 0.11187 1.00000
  Co55 Co 0.00000 0.89019 0.11187 1.00000
  Co56 Co 0.39019 0.50000 0.11187 1.00000
  Co57 Co 0.17353 0.16135 0.66484 1.00000
  Co58 Co 0.16135 0.82647 0.33516 1.00000
  Si1 Si 0.00000 0.18040 0.82553 1.00000
  Si2 Si 0.81960 0.00000 0.17447 1.00000
  Si3 Si 0.50000 0.68040 0.17447 1.00000
  Si4 Si 0.50000 0.31960 0.17447 1.00000
  Si5 Si 0.18040 0.00000 0.17447 1.00000
  Si6 Si 0.68040 0.50000 0.82553 1.00000
  Si7 Si 0.31960 0.50000 0.82553 1.00000
  Si8 Si 0.00000 0.81960 0.82553 1.00000
  B1 B 0.18689 0.68689 0.51625 1.00000
  B2 B 0.81311 0.31311 0.51625 1.00000
  B3 B 0.81311 0.68689 0.51625 1.00000
  B4 B 0.18689 0.31311 0.51625 1.00000
  B5 B 0.68689 0.18689 0.48375 1.00000
  B6 B 0.68689 0.81311 0.48375 1.00000
  B7 B 0.00000 0.75571 0.26184 1.00000
  B8 B 0.00000 0.24429 0.26184 1.00000
  B9 B 0.74429 0.50000 0.26184 1.00000
  B10 B 0.25571 0.50000 0.26184 1.00000
  B11 B 0.75571 0.00000 0.73816 1.00000
  B12 B 0.50000 0.74429 0.73816 1.00000
  B13 B 0.50000 0.25571 0.73816 1.00000
  B14 B 0.24429 0.00000 0.73816 1.00000
  B15 B 0.00000 0.50000 0.14479 1.00000
  B16 B 0.50000 0.00000 0.85521 1.00000
  B17 B 0.00000 0.50000 0.89070 1.00000
  B18 B 0.50000 0.00000 0.10930 1.00000
  B19 B 0.31311 0.18689 0.48375 1.00000
  B20 B 0.31311 0.81311 0.48375 1.00000

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