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HEAS Data Platform · Materials Science Database

Sr3Np11O36

Alexandria ALEX

Alex-ID: agm008094331 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sr3Np11O36
Alex-ID
agm008094331
Elements
3
Sites
100
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,627.66
ų
Cell a
6.7597
Å
Cell b
8.4408
Å
Cell c
28.5268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Np11O36
Sr
6.00 · 6.0%
Np
22.00 · 22.0%
O
72.00 · 72.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3515
eV/atom
Corrected total energy
-986.9760
eV
Raw total energy
-936.4111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
61.8300
Total magnetisation
22.0022
μB

Additional Information

Prototype ID

A3B11C36_0_spg59

Decomposition

Sr3Np11O36

Computed at

2024-08-30 17:13:06.025469

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: agm008094331).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm008094331
data_agm008094331
_cell_length_a     6.75971
_cell_length_b     8.44079
_cell_length_c     28.52682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1627.66255
_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
  Sr1 Sr 0.26919 0.00000 0.50000 1.00000
  Sr2 Sr 0.73081 0.50000 0.00000 1.00000
  Sr3 Sr 0.82000 0.50000 0.14568 1.00000
  Sr4 Sr 0.82000 0.50000 0.85432 1.00000
  Sr5 Sr 0.18000 0.00000 0.64568 1.00000
  Sr6 Sr 0.18000 0.00000 0.35432 1.00000
  Np1 Np 0.74773 0.00000 0.13456 1.00000
  Np2 Np 0.27602 0.50000 0.07268 1.00000
  Np3 Np 0.72535 0.50000 0.71234 1.00000
  Np4 Np 0.25227 0.50000 0.36544 1.00000
  Np5 Np 0.72398 0.00000 0.57268 1.00000
  Np6 Np 0.27449 0.50000 0.78169 1.00000
  Np7 Np 0.72398 0.00000 0.42732 1.00000
  Np8 Np 0.27465 0.00000 0.78766 1.00000
  Np9 Np 0.25227 0.50000 0.63456 1.00000
  Np10 Np 0.72535 0.50000 0.28766 1.00000
  Np11 Np 0.74773 0.00000 0.86544 1.00000
  Np12 Np 0.81324 0.00000 0.00000 1.00000
  Np13 Np 0.72551 0.00000 0.28169 1.00000
  Np14 Np 0.72486 0.50000 0.57198 1.00000
  Np15 Np 0.27602 0.50000 0.92732 1.00000
  Np16 Np 0.27465 0.00000 0.21234 1.00000
  Np17 Np 0.18676 0.50000 0.50000 1.00000
  Np18 Np 0.27514 0.00000 0.92802 1.00000
  Np19 Np 0.27514 0.00000 0.07198 1.00000
  Np20 Np 0.27449 0.50000 0.21831 1.00000
  Np21 Np 0.72486 0.50000 0.42802 1.00000
  Np22 Np 0.72551 0.00000 0.71831 1.00000
  O1 O 0.27386 0.76633 0.07270 1.00000
  O2 O 0.74507 0.78320 0.86500 1.00000
  O3 O 0.02749 0.00000 0.17095 1.00000
  O4 O 0.20595 0.50000 0.85170 1.00000
  O5 O 0.72287 0.72536 0.28468 1.00000
  O6 O 0.95992 0.00000 0.07364 1.00000
  O7 O 0.74507 0.21680 0.86500 1.00000
  O8 O 0.27713 0.77464 0.78468 1.00000
  O9 O 0.72614 0.73367 0.57270 1.00000
  O10 O 0.27386 0.23367 0.92730 1.00000
  O11 O 0.98783 0.50000 0.77146 1.00000
  O12 O 0.19010 0.00000 0.00000 1.00000
  O13 O 0.00055 0.50000 0.93584 1.00000
  O14 O 0.25493 0.28320 0.36500 1.00000
  O15 O 0.59286 0.50000 0.35913 1.00000
  O16 O 0.59286 0.50000 0.64087 1.00000
  O17 O 0.27713 0.22536 0.78468 1.00000
  O18 O 0.25493 0.28320 0.63500 1.00000
  O19 O 0.57725 0.00000 0.94340 1.00000
  O20 O 0.40714 0.00000 0.14087 1.00000
  O21 O 0.95992 0.00000 0.92636 1.00000
  O22 O 0.80990 0.50000 0.50000 1.00000
  O23 O 0.27386 0.23367 0.07270 1.00000
  O24 O 0.27386 0.76633 0.92730 1.00000
  O25 O 0.72614 0.73367 0.42730 1.00000
  O26 O 0.57725 0.00000 0.05660 1.00000
  O27 O 0.64053 0.00000 0.21405 1.00000
  O28 O 0.27713 0.77464 0.21532 1.00000
  O29 O 0.44061 0.00000 0.70943 1.00000
  O30 O 0.55939 0.50000 0.20943 1.00000
  O31 O 0.04008 0.50000 0.57364 1.00000
  O32 O 0.81321 0.21639 0.00000 1.00000
  O33 O 0.72287 0.72536 0.71532 1.00000
  O34 O 0.98783 0.50000 0.22854 1.00000
  O35 O 0.25493 0.71680 0.36500 1.00000
  O36 O 0.27713 0.22536 0.21532 1.00000
  O37 O 0.72614 0.26633 0.57270 1.00000
  O38 O 0.64053 0.00000 0.78595 1.00000
  O39 O 0.74507 0.78320 0.13500 1.00000
  O40 O 0.79405 0.00000 0.64830 1.00000
  O41 O 0.01217 0.00000 0.72854 1.00000
  O42 O 0.44902 0.00000 0.41831 1.00000
  O43 O 0.74507 0.21680 0.13500 1.00000
  O44 O 0.99945 0.00000 0.43584 1.00000
  O45 O 0.42275 0.50000 0.44340 1.00000
  O46 O 0.35947 0.50000 0.71405 1.00000
  O47 O 0.65463 0.00000 0.50000 1.00000
  O48 O 0.18679 0.28361 0.50000 1.00000
  O49 O 0.55939 0.50000 0.79057 1.00000
  O50 O 0.44061 0.00000 0.29057 1.00000
  O51 O 0.97251 0.50000 0.32905 1.00000
  O52 O 0.34537 0.50000 0.00000 1.00000
  O53 O 0.04008 0.50000 0.42636 1.00000
  O54 O 0.81321 0.78361 0.00000 1.00000
  O55 O 0.55098 0.50000 0.91831 1.00000
  O56 O 0.97251 0.50000 0.67095 1.00000
  O57 O 0.42275 0.50000 0.55660 1.00000
  O58 O 0.99945 0.00000 0.56416 1.00000
  O59 O 0.02749 0.00000 0.82905 1.00000
  O60 O 0.72287 0.27464 0.28468 1.00000
  O61 O 0.55098 0.50000 0.08169 1.00000
  O62 O 0.44902 0.00000 0.58169 1.00000
  O63 O 0.00055 0.50000 0.06416 1.00000
  O64 O 0.72287 0.27464 0.71532 1.00000
  O65 O 0.35947 0.50000 0.28595 1.00000
  O66 O 0.18679 0.71639 0.50000 1.00000
  O67 O 0.01217 0.00000 0.27146 1.00000
  O68 O 0.79405 0.00000 0.35170 1.00000
  O69 O 0.40714 0.00000 0.85913 1.00000
  O70 O 0.20595 0.50000 0.14830 1.00000
  O71 O 0.72614 0.26633 0.42730 1.00000
  O72 O 0.25493 0.71680 0.63500 1.00000
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