YNp4O10

Alexandria ALEX

Alex-ID: agm012889006 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

YNp4O10

Alex-ID

agm012889006

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

388.84

Å³

Cell a

15.6699

Cell b

15.6699

Cell c

6.5757

α angle

86.15

β angle

93.85

γ angle

166.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

YNp4O10

2.00 · 6.7%

8.00 · 26.7%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.6553

eV/atom

Corrected total energy

-325.2766

Raw total energy

-311.2308

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

50.8128

Total magnetisation

22.0000

μB

Additional Information

Prototype ID

AB4C10_27_spg1

Decomposition

YNp4O10

Computed at

2025-01-05 20:46:56.701907

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: agm012889006).

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 agm012889006
data_agm012889006
_cell_length_a     15.66987
_cell_length_b     15.66987
_cell_length_c     6.57569
_cell_angle_alpha  86.14974
_cell_angle_beta   93.85026
_cell_angle_gamma  166.03210
_cell_volume       388.84279
_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 0.40027 0.59973 0.79979 1.00000
  Y2 Y 0.59973 0.40027 0.20021 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.30011 0.69989 0.09904 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Np4 Np 0.69989 0.30011 0.90096 1.00000
  Np5 Np 0.90016 0.09984 0.29977 1.00000
  Np6 Np 0.80062 0.19938 0.59984 1.00000
  Np7 Np 0.19938 0.80062 0.40016 1.00000
  Np8 Np 0.09984 0.90016 0.70023 1.00000
  O1 O 0.52305 0.47695 0.17712 1.00000
  O2 O 0.07352 0.92648 0.01470 1.00000
  O3 O 0.92648 0.07352 0.98530 1.00000
  O4 O 0.02439 0.97561 0.67148 1.00000
  O5 O 0.57357 0.42643 0.53306 1.00000
  O6 O 0.47695 0.52305 0.82288 1.00000
  O7 O 0.37357 0.62643 0.13194 1.00000
  O8 O 0.77472 0.22528 0.92584 1.00000
  O9 O 0.32326 0.67674 0.77514 1.00000
  O10 O 0.22528 0.77472 0.07416 1.00000
  O11 O 0.87410 0.12590 0.61486 1.00000
  O12 O 0.97561 0.02439 0.32852 1.00000
  O13 O 0.42643 0.57357 0.46694 1.00000
  O14 O 0.27490 0.72510 0.42379 1.00000
  O15 O 0.82401 0.17599 0.27225 1.00000
  O16 O 0.72510 0.27490 0.57621 1.00000
  O17 O 0.17599 0.82401 0.72775 1.00000
  O18 O 0.62643 0.37357 0.86806 1.00000
  O19 O 0.12590 0.87410 0.38514 1.00000
  O20 O 0.67674 0.32326 0.22486 1.00000

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