Dy6Se11
Alexandria ALEXAlex-ID: agm005266331 · Space group: P1 (#1)
Basic Information
Formula
Dy6Se11
Alex-ID
agm005266331
Elements
2
Sites
68
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,623.78
ų
Cell a
11.5775
Å
Cell b
11.6223
Å
Cell c
12.0732
Å
α angle
89.91
°
β angle
89.79
°
γ angle
88.27
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Dy6Se11
Dy
24.00 · 35.3%
Se
44.00 · 64.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6705
eV/atom
Corrected total energy
-377.6722
eV
Raw total energy
-377.6722
eV
Electronic Structure
Indirect band gap
0.5482
eV
Direct band gap
0.6989
eV
DOS at Fermi level
-0.3234
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B11_5_spg1
Decomposition
Dy6Se11
Computed at
2023-01-01 22:41:51.341680
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: agm005266331).
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 agm005266331
data_agm005266331
_cell_length_a 11.57746
_cell_length_b 11.62233
_cell_length_c 12.07317
_cell_angle_alpha 89.90718
_cell_angle_beta 89.79490
_cell_angle_gamma 88.26984
_cell_volume 1623.77800
_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
Dy1 Dy 0.00707 0.75077 0.49851 1.00000
Dy2 Dy 0.13868 0.13992 0.33296 1.00000
Dy3 Dy 0.13907 0.13708 0.66339 1.00000
Dy4 Dy 0.15464 0.15587 0.00059 1.00000
Dy5 Dy 0.23967 0.48662 0.50028 1.00000
Dy6 Dy 0.24577 0.50288 0.16980 1.00000
Dy7 Dy 0.25548 0.50024 0.82891 1.00000
Dy8 Dy 0.38766 0.87971 0.66733 1.00000
Dy9 Dy 0.38449 0.88039 0.33113 1.00000
Dy10 Dy 0.38688 0.89338 0.00086 1.00000
Dy11 Dy 0.48279 0.22396 0.49606 1.00000
Dy12 Dy 0.49489 0.24054 0.83497 1.00000
Dy13 Dy 0.50229 0.24774 0.17210 1.00000
Dy14 Dy 0.62566 0.62754 0.99901 1.00000
Dy15 Dy 0.65318 0.65861 0.67155 1.00000
Dy16 Dy 0.64634 0.64521 0.33549 1.00000
Dy17 Dy 0.74905 0.00798 0.49908 1.00000
Dy18 Dy 0.73975 0.98684 0.16305 1.00000
Dy19 Dy 0.74010 0.99182 0.83666 1.00000
Dy20 Dy 0.89446 0.39104 0.66847 1.00000
Dy21 Dy 0.87912 0.38435 0.33738 1.00000
Dy22 Dy 0.89174 0.38684 0.00047 1.00000
Dy23 Dy 0.99126 0.73912 0.83733 1.00000
Dy24 Dy 0.98562 0.73686 0.16252 1.00000
Se1 Se 0.00352 0.00661 0.49516 1.00000
Se2 Se 0.05938 0.31121 0.49973 1.00000
Se3 Se 0.06632 0.31462 0.16713 1.00000
Se4 Se 0.07073 0.31398 0.83289 1.00000
Se5 Se 0.06967 0.56793 0.99928 1.00000
Se6 Se 0.07402 0.56975 0.66760 1.00000
Se7 Se 0.06628 0.56722 0.33415 1.00000
Se8 Se 0.06604 0.91853 0.99928 1.00000
Se9 Se 0.12129 0.88604 0.30393 1.00000
Se10 Se 0.12670 0.88311 0.68994 1.00000
Se11 Se 0.24592 0.76576 0.83820 1.00000
Se12 Se 0.23691 0.77245 0.15965 1.00000
Se13 Se 0.27019 0.73701 0.50094 1.00000
Se14 Se 0.30828 0.05207 0.49868 1.00000
Se15 Se 0.31474 0.06855 0.16635 1.00000
Se16 Se 0.31147 0.06526 0.83389 1.00000
Se17 Se 0.31843 0.31716 0.33523 1.00000
Se18 Se 0.32405 0.31470 0.66246 1.00000
Se19 Se 0.32937 0.32945 0.00107 1.00000
Se20 Se 0.36904 0.63999 0.99630 1.00000
Se21 Se 0.40909 0.59902 0.65061 1.00000
Se22 Se 0.39029 0.61695 0.34893 1.00000
Se23 Se 0.52412 0.48751 0.79428 1.00000
Se24 Se 0.50479 0.50269 0.18873 1.00000
Se25 Se 0.56644 0.06685 0.66871 1.00000
Se26 Se 0.56824 0.06502 0.33170 1.00000
Se27 Se 0.56939 0.06891 0.00140 1.00000
Se28 Se 0.56046 0.81367 0.83515 1.00000
Se29 Se 0.55927 0.81039 0.16672 1.00000
Se30 Se 0.57025 0.81769 0.50040 1.00000
Se31 Se 0.61815 0.39074 0.37311 1.00000
Se32 Se 0.63560 0.37200 0.99577 1.00000
Se33 Se 0.72479 0.28069 0.52327 1.00000
Se34 Se 0.76041 0.25118 0.82970 1.00000
Se35 Se 0.76634 0.24190 0.16386 1.00000
Se36 Se 0.81461 0.56036 0.83270 1.00000
Se37 Se 0.80997 0.55693 0.16826 1.00000
Se38 Se 0.80408 0.80394 0.99971 1.00000
Se39 Se 0.81517 0.56905 0.50557 1.00000
Se40 Se 0.82865 0.83025 0.66990 1.00000
Se41 Se 0.82309 0.82330 0.33197 1.00000
Se42 Se 0.87921 0.13158 0.68563 1.00000
Se43 Se 0.88091 0.12683 0.31112 1.00000
Se44 Se 0.91334 0.07136 0.99886 1.00000
