Er2NpO11

Alexandria ALEX

Alex-ID: agm020076545 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Er2NpO11

Alex-ID

agm020076545

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

435.87

Å³

Cell a

7.8770

Cell b

7.8770

Cell c

8.4011

α angle

72.04

β angle

107.96

γ angle

116.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er2NpO11

4.00 · 14.3%

2.00 · 7.1%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.1003

eV/atom

Formation energy

-2.4402

eV/atom

Corrected total energy

-221.5391

Raw total energy

-206.0887

Electronic Structure

Indirect band gap

0.1941

Direct band gap

0.1956

DOS at Fermi level

7.2364

Total magnetisation

1.9820

μB

Additional Information

Prototype ID

AB2C11_22_spg72

Decomposition

ErNpO5 ErNpO8 ErO5

Computed at

2025-02-02 15:18:34

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: agm020076545).

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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020076545
data_agm020076545
_cell_length_a     7.87700
_cell_length_b     7.87700
_cell_length_c     8.40106
_cell_angle_alpha  72.03931
_cell_angle_beta   107.96069
_cell_angle_gamma  116.16816
_cell_volume       435.87163
_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
  Er1 Er 0.67881 0.19010 0.26772 1.00000
  Er2 Er 0.30458 0.80702 0.79317 1.00000
  Er3 Er 0.80990 0.32119 0.76772 1.00000
  Er4 Er 0.19298 0.69542 0.29317 1.00000
  Np1 Np 0.28925 0.28941 0.75962 1.00000
  Np2 Np 0.71059 0.71075 0.25962 1.00000
  O1 O 0.97573 0.39003 0.38819 1.00000
  O2 O 0.10440 0.69895 0.54322 1.00000
  O3 O 0.36259 0.53238 0.81193 1.00000
  O4 O 0.53670 0.37352 0.70577 1.00000
  O5 O 0.62648 0.46330 0.20577 1.00000
  O6 O 0.46762 0.63741 0.31193 1.00000
  O7 O 0.30105 0.89560 0.04322 1.00000
  O8 O 0.60997 0.02427 0.88819 1.00000
  O9 O 0.49041 0.98374 0.55429 1.00000
  O10 O 0.01626 0.50959 0.05429 1.00000
  O11 O 0.84812 0.33066 0.04684 1.00000
  O12 O 0.03393 0.58680 0.87788 1.00000
  O13 O 0.66934 0.15188 0.54684 1.00000
  O14 O 0.41320 0.96607 0.37788 1.00000
  O15 O 0.78480 0.95630 0.31100 1.00000
  O16 O 0.20709 0.05407 0.68991 1.00000
  O17 O 0.58925 0.83602 0.97304 1.00000
  O18 O 0.90482 0.58733 0.53285 1.00000
  O19 O 0.41267 0.09518 0.03285 1.00000
  O20 O 0.16398 0.41075 0.47304 1.00000
  O21 O 0.94593 0.79291 0.18991 1.00000
  O22 O 0.04370 0.21520 0.81100 1.00000

Get direct link