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Er6Si11N20O

Alexandria ALEX

Alex-ID: agm005278947 · Space group: P31c (#159)

Alexandria Database API

Basic Information

Formula
Er6Si11N20O
Alex-ID
agm005278947
Elements
4
Sites
76
Space group
P31c (#159)
Crystal system
trigonal
Volume
889.46
ų
Cell a
9.8059
Å
Cell b
9.8059
Å
Cell c
10.6812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Si11N20O
Er
12.00 · 15.8%
Si
22.00 · 28.9%
N
40.00 · 52.6%
O
2.00 · 2.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6645
eV/atom
Corrected total energy
-628.5504
eV
Raw total energy
-627.1458
eV

Electronic Structure

Indirect band gap
3.6508
eV
Direct band gap
3.6710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C11D20_0_spg159

Decomposition

Er6Si11N20O

Computed at

2023-01-19 14:04:03.564736

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: agm005278947).

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 agm005278947
data_agm005278947
_cell_length_a     9.80592
_cell_length_b     9.80592
_cell_length_c     10.68120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       889.46105
_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 0.12787 0.26264 0.17474 1.00000
  Er2 Er 0.13477 0.87213 0.17474 1.00000
  Er3 Er 0.73736 0.86523 0.17474 1.00000
  Er4 Er 0.86523 0.73736 0.67474 1.00000
  Er5 Er 0.26264 0.12787 0.67474 1.00000
  Er6 Er 0.87213 0.13477 0.67474 1.00000
  Er7 Er 0.20230 0.39911 0.50020 1.00000
  Er8 Er 0.19682 0.79770 0.50020 1.00000
  Er9 Er 0.60089 0.80318 0.50020 1.00000
  Er10 Er 0.80318 0.60089 0.00020 1.00000
  Er11 Er 0.39911 0.20230 0.00020 1.00000
  Er12 Er 0.79770 0.19682 0.00020 1.00000
  Si1 Si 0.00000 0.00000 0.43506 1.00000
  Si2 Si 0.00000 0.00000 0.93506 1.00000
  Si3 Si 0.53610 0.00926 0.24501 1.00000
  Si4 Si 0.47316 0.46390 0.24501 1.00000
  Si5 Si 0.99074 0.52684 0.24501 1.00000
  Si6 Si 0.52684 0.99074 0.74501 1.00000
  Si7 Si 0.00926 0.53610 0.74501 1.00000
  Si8 Si 0.46390 0.47316 0.74501 1.00000
  Si9 Si 0.13113 0.57361 0.00580 1.00000
  Si10 Si 0.44248 0.86887 0.00580 1.00000
  Si11 Si 0.42639 0.55752 0.00580 1.00000
  Si12 Si 0.55752 0.42639 0.50580 1.00000
  Si13 Si 0.57361 0.13113 0.50580 1.00000
  Si14 Si 0.86887 0.44248 0.50580 1.00000
  Si15 Si 0.33333 0.66667 0.31190 1.00000
  Si16 Si 0.66667 0.33333 0.81190 1.00000
  Si17 Si 0.34023 0.15686 0.35682 1.00000
  Si18 Si 0.81662 0.65977 0.35682 1.00000
  Si19 Si 0.84314 0.18338 0.35682 1.00000
  Si20 Si 0.18338 0.84314 0.85682 1.00000
  Si21 Si 0.15686 0.34023 0.85682 1.00000
  Si22 Si 0.65977 0.81662 0.85682 1.00000
  N1 N 0.01574 0.17626 0.37778 1.00000
  N2 N 0.16052 0.98426 0.37778 1.00000
  N3 N 0.82374 0.83948 0.37778 1.00000
  N4 N 0.83948 0.82374 0.87778 1.00000
  N5 N 0.17626 0.01574 0.87778 1.00000
  N6 N 0.98426 0.16052 0.87778 1.00000
  N7 N 0.36484 0.25711 0.21521 1.00000
  N8 N 0.89227 0.63516 0.21521 1.00000
  N9 N 0.74289 0.10773 0.21521 1.00000
  N10 N 0.10773 0.74289 0.71521 1.00000
  N11 N 0.25711 0.36484 0.71521 1.00000
  N12 N 0.63516 0.89227 0.71521 1.00000
  N13 N 0.00000 0.00000 0.09853 1.00000
  N14 N 0.00000 0.00000 0.59853 1.00000
  N15 N 0.33333 0.66667 0.03761 1.00000
  N16 N 0.66667 0.33333 0.53761 1.00000
  N17 N 0.31374 0.48571 0.29001 1.00000
  N18 N 0.17197 0.68626 0.29001 1.00000
  N19 N 0.51429 0.82803 0.29001 1.00000
  N20 N 0.82803 0.51429 0.79001 1.00000
  N21 N 0.48571 0.31374 0.79001 1.00000
  N22 N 0.68626 0.17197 0.79001 1.00000
  N23 N 0.36390 0.27615 0.48691 1.00000
  N24 N 0.91226 0.63610 0.48691 1.00000
  N25 N 0.72385 0.08774 0.48691 1.00000
  N26 N 0.08774 0.72385 0.98691 1.00000
  N27 N 0.27615 0.36390 0.98691 1.00000
  N28 N 0.63610 0.91226 0.98691 1.00000
  N29 N 0.47740 0.09221 0.36225 1.00000
  N30 N 0.61482 0.52260 0.36225 1.00000
  N31 N 0.90779 0.38518 0.36225 1.00000
  N32 N 0.38518 0.90779 0.86225 1.00000
  N33 N 0.09221 0.47740 0.86225 1.00000
  N34 N 0.52260 0.61482 0.86225 1.00000
  N35 N 0.00910 0.43065 0.11313 1.00000
  N36 N 0.42156 0.99090 0.11313 1.00000
  N37 N 0.56935 0.57844 0.11313 1.00000
  N38 N 0.57844 0.56935 0.61313 1.00000
  N39 N 0.43065 0.00910 0.61313 1.00000
  N40 N 0.99090 0.42156 0.61313 1.00000
  O1 O 0.33333 0.66667 0.48038 1.00000
  O2 O 0.66667 0.33333 0.98038 1.00000
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