Y3Np(PO4)4

Alexandria ALEX

Alex-ID: agm020746499 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Y3Np(PO4)4

Alex-ID

agm020746499

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

303.70

Å³

Cell a

5.8457

Cell b

5.8457

Cell c

9.3334

α angle

83.66

β angle

96.34

γ angle

105.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y3Np(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0208

eV/atom

Formation energy

-3.3645

eV/atom

Corrected total energy

-214.0496

Raw total energy

-202.8130

Electronic Structure

Indirect band gap

0.2455

Direct band gap

0.2482

DOS at Fermi level

5.5536

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

Np2P2O9 YPO4 NpO2 P

Computed at

2024-12-22 18:18:41

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: agm020746499).

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 agm020746499
data_agm020746499
_cell_length_a     5.84573
_cell_length_b     5.84573
_cell_length_c     9.33336
_cell_angle_alpha  83.65589
_cell_angle_beta   96.34411
_cell_angle_gamma  105.95968
_cell_volume       303.69984
_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 0.18759 0.81241 0.43778 1.00000
  Y2 Y 0.31310 0.68690 0.06388 1.00000
  Y3 Y 0.81206 0.18794 0.56100 1.00000
  Np1 Np 0.68732 0.31268 0.93761 1.00000
  P1 P 0.06468 0.93532 0.80907 1.00000
  P2 P 0.56041 0.43959 0.31614 1.00000
  P3 P 0.94191 0.05809 0.19092 1.00000
  P4 P 0.43351 0.56649 0.68391 1.00000
  O1 O 0.89888 0.10112 0.81417 1.00000
  O2 O 0.39483 0.60517 0.32265 1.00000
  O3 O 0.03872 0.31033 0.11286 1.00000
  O4 O 0.52828 0.81905 0.60521 1.00000
  O5 O 0.68967 0.96128 0.11286 1.00000
  O6 O 0.18095 0.47172 0.60521 1.00000
  O7 O 0.07143 0.92857 0.64374 1.00000
  O8 O 0.56591 0.43409 0.15013 1.00000
  O9 O 0.10769 0.89231 0.18332 1.00000
  O10 O 0.59857 0.40143 0.67465 1.00000
  O11 O 0.97282 0.68637 0.89111 1.00000
  O12 O 0.46872 0.18587 0.39377 1.00000
  O13 O 0.31363 0.02718 0.89111 1.00000
  O14 O 0.81413 0.53128 0.39377 1.00000
  O15 O 0.93364 0.06636 0.35635 1.00000
  O16 O 0.42435 0.57565 0.84927 1.00000

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