Np2(Ga3Os)3

Alexandria ALEX

Alex-ID: agm029588024 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Np2(Ga3Os)3

Alex-ID

agm029588024

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

476.36

Å³

Cell a

7.6253

Cell b

7.6365

Cell c

10.4826

α angle

89.76

β angle

111.03

γ angle

120.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np2(Ga3Os)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0397

eV/atom

Formation energy

-0.1903

eV/atom

Corrected total energy

-178.9983

Raw total energy

-178.9983

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0014

DOS at Fermi level

48.7276

Total magnetisation

13.5314

μB

Additional Information

Prototype ID

A2B3C9_149_spg15

Decomposition

Np2Ga3Os Ga3Os

Computed at

2025-01-19 16:45:58

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: agm029588024).

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 agm029588024
data_agm029588024
_cell_length_a     7.62533
_cell_length_b     7.63651
_cell_length_c     10.48262
_cell_angle_alpha  89.75731
_cell_angle_beta   111.03472
_cell_angle_gamma  120.89881
_cell_volume       476.35754
_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 0.34527 0.25479 0.75201 1.00000
  Np2 Np 0.65473 0.74521 0.24799 1.00000
  Np3 Np 0.00092 0.59269 0.74786 1.00000
  Np4 Np 0.99908 0.40731 0.25214 1.00000
  Ga1 Ga 0.46500 0.92309 0.75000 1.00000
  Ga2 Ga 0.53500 0.07691 0.25000 1.00000
  Ga3 Ga 0.67288 0.71649 0.74978 1.00000
  Ga4 Ga 0.32712 0.28351 0.25022 1.00000
  Ga5 Ga 0.44769 0.64403 0.91935 1.00000
  Ga6 Ga 0.55231 0.35597 0.08065 1.00000
  Ga7 Ga 0.22446 0.52937 0.58069 1.00000
  Ga8 Ga 0.77554 0.47063 0.41931 1.00000
  Ga9 Ga 0.88903 0.13931 0.75023 1.00000
  Ga10 Ga 0.11097 0.86069 0.24977 1.00000
  Ga11 Ga 0.12445 0.98407 0.93613 1.00000
  Ga12 Ga 0.87555 0.01593 0.06387 1.00000
  Ga13 Ga 0.54715 0.18794 0.56372 1.00000
  Ga14 Ga 0.45285 0.81206 0.43628 1.00000
  Ga15 Ga 0.88300 0.86567 0.57561 1.00000
  Ga16 Ga 0.11700 0.13433 0.42439 1.00000
  Ga17 Ga 0.78983 0.30722 0.92467 1.00000
  Ga18 Ga 0.21017 0.69278 0.07533 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.84425 0.17373 0.49578 1.00000
  Os4 Os 0.15575 0.82627 0.50422 1.00000
  Os5 Os 0.17850 0.34846 0.00504 1.00000
  Os6 Os 0.82150 0.65154 0.99496 1.00000

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