Np(Al5Re)2

Alexandria ALEX

Alex-ID: agm017702221 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Np(Al5Re)2

Alex-ID

agm017702221

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

862.94

Å³

Cell a

6.9439

Cell b

6.9439

Cell c

18.0267

α angle

90.00

β angle

90.00

γ angle

96.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np(Al5Re)2

4.00 · 7.7%

40.00 · 76.9%

8.00 · 15.4%

Energy & Stability

Energy above hull

0.0045

eV/atom

Formation energy

-0.2454

eV/atom

Corrected total energy

-313.9327

Raw total energy

-313.9327

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0030

DOS at Fermi level

40.0546

Total magnetisation

14.2463

μB

Additional Information

Prototype ID

AB2C10_11_spg63

Decomposition

Al6Re NpAl3 Al11Re4

Computed at

2024-11-03 09:45:46.412218

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: agm017702221).

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 agm017702221
data_agm017702221
_cell_length_a     6.94387
_cell_length_b     6.94387
_cell_length_c     18.02672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.87959
_cell_volume       862.94230
_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 0.25401 0.74599 0.75000 1.00000
  Np2 Np 0.74599 0.25401 0.25000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.34969 0.34969 0.50000 1.00000
  Al2 Al 0.65031 0.65031 0.50000 1.00000
  Al3 Al 0.65031 0.65031 0.00000 1.00000
  Al4 Al 0.34969 0.34969 0.00000 1.00000
  Al5 Al 0.91066 0.65458 0.63024 1.00000
  Al6 Al 0.08934 0.34542 0.36976 1.00000
  Al7 Al 0.08934 0.34542 0.13024 1.00000
  Al8 Al 0.34542 0.08934 0.86976 1.00000
  Al9 Al 0.91066 0.65458 0.86976 1.00000
  Al10 Al 0.65458 0.91066 0.13024 1.00000
  Al11 Al 0.65458 0.91066 0.36976 1.00000
  Al12 Al 0.34542 0.08934 0.63024 1.00000
  Al13 Al 0.91127 0.38867 0.75000 1.00000
  Al14 Al 0.08873 0.61133 0.25000 1.00000
  Al15 Al 0.61133 0.08873 0.75000 1.00000
  Al16 Al 0.38867 0.91127 0.25000 1.00000
  Al17 Al 0.71727 0.28273 0.07367 1.00000
  Al18 Al 0.28273 0.71727 0.92633 1.00000
  Al19 Al 0.28273 0.71727 0.57367 1.00000
  Al20 Al 0.71727 0.28273 0.42633 1.00000
  Al21 Al 0.96646 0.03354 0.67535 1.00000
  Al22 Al 0.03354 0.96646 0.32465 1.00000
  Al23 Al 0.03354 0.96646 0.17535 1.00000
  Al24 Al 0.96646 0.03354 0.82465 1.00000
  Al25 Al 0.00000 0.50000 0.50000 1.00000
  Al26 Al 0.00000 0.50000 0.00000 1.00000
  Al27 Al 0.50000 0.00000 0.00000 1.00000
  Al28 Al 0.50000 0.00000 0.50000 1.00000
  Al29 Al 0.74974 0.25026 0.59352 1.00000
  Al30 Al 0.25026 0.74974 0.40648 1.00000
  Al31 Al 0.25026 0.74974 0.09352 1.00000
  Al32 Al 0.74974 0.25026 0.90648 1.00000
  Al33 Al 0.27033 0.29475 0.75000 1.00000
  Al34 Al 0.72967 0.70525 0.25000 1.00000
  Al35 Al 0.70525 0.72967 0.75000 1.00000
  Al36 Al 0.29475 0.27033 0.25000 1.00000
  Al37 Al 0.50523 0.49477 0.64601 1.00000
  Al38 Al 0.49477 0.50523 0.35399 1.00000
  Al39 Al 0.49477 0.50523 0.14601 1.00000
  Al40 Al 0.50523 0.49477 0.85399 1.00000
  Re1 Re 0.12883 0.37214 0.62063 1.00000
  Re2 Re 0.87117 0.62786 0.37937 1.00000
  Re3 Re 0.87117 0.62786 0.12063 1.00000
  Re4 Re 0.62786 0.87117 0.87937 1.00000
  Re5 Re 0.12883 0.37214 0.87937 1.00000
  Re6 Re 0.37214 0.12883 0.12063 1.00000
  Re7 Re 0.37214 0.12883 0.37937 1.00000
  Re8 Re 0.62786 0.87117 0.62063 1.00000

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