Dy4B3C20
Alexandria ALEXAlex-ID: agm070631900 · Space group: P1 (#1)
Basic Information
Formula
Dy4B3C20
Alex-ID
agm070631900
Elements
3
Sites
54
Space group
P1 (#1)
Crystal system
triclinic
Volume
529.00
ų
Cell a
7.2696
Å
Cell b
8.4710
Å
Cell c
9.1795
Å
α angle
71.19
°
β angle
82.15
°
γ angle
84.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Dy4B3C20
Dy
8.00 · 14.8%
B
6.00 · 11.1%
C
40.00 · 74.1%
Energy & Stability
Energy above hull
0.3864
eV/atom
Formation energy
0.1913
eV/atom
Corrected total energy
-435.5211
eV
Raw total energy
-435.5211
eV
Electronic Structure
Indirect band gap
0.0622
eV
Direct band gap
0.1086
eV
DOS at Fermi level
5.4567
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C20_21_spg1
Decomposition
Dy(BC)2 Dy2BC2 C
Computed at
2024-07-11 19:14:48.298448
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: agm070631900).
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 agm070631900
data_agm070631900
_cell_length_a 7.26958
_cell_length_b 8.47099
_cell_length_c 9.17951
_cell_angle_alpha 71.19395
_cell_angle_beta 82.15439
_cell_angle_gamma 84.01858
_cell_volume 528.99885
_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 0.97435 0.96898 0.00112 1.00000
Dy2 Dy 0.50697 0.54662 0.49530 1.00000
Dy3 Dy 0.46271 0.02635 0.25234 1.00000
Dy4 Dy 0.57628 0.06025 0.71636 1.00000
Dy5 Dy 0.74301 0.49220 0.96072 1.00000
Dy6 Dy 0.29770 0.44195 0.01176 1.00000
Dy7 Dy 0.09224 0.77318 0.54228 1.00000
Dy8 Dy 0.95832 0.30780 0.53093 1.00000
B1 B 0.71512 0.97355 0.44264 1.00000
B2 B 0.28322 0.04015 0.55559 1.00000
B3 B 0.49526 0.82803 0.05152 1.00000
B4 B 0.48647 0.18929 0.95445 1.00000
B5 B 0.01395 0.46622 0.21535 1.00000
B6 B 0.99032 0.46555 0.71064 1.00000
C1 C 0.97337 0.63522 0.05870 1.00000
C2 C 0.98334 0.29516 0.84272 1.00000
C3 C 0.02725 0.27681 0.18465 1.00000
C4 C 0.01389 0.73580 0.89536 1.00000
C5 C 0.88869 0.01458 0.31844 1.00000
C6 C 0.10625 0.97546 0.68027 1.00000
C7 C 0.90388 0.99455 0.70769 1.00000
C8 C 0.07888 0.97206 0.25619 1.00000
C9 C 0.69779 0.81412 0.96943 1.00000
C10 C 0.27415 0.12470 0.01411 1.00000
C11 C 0.31320 0.93114 0.06100 1.00000
C12 C 0.68292 0.13395 0.00146 1.00000
C13 C 0.20903 0.48614 0.28887 1.00000
C14 C 0.78161 0.51700 0.66492 1.00000
C15 C 0.77347 0.44784 0.32065 1.00000
C16 C 0.19781 0.49234 0.64847 1.00000
C17 C 0.52800 0.36107 0.19700 1.00000
C18 C 0.49308 0.63038 0.79473 1.00000
C19 C 0.48749 0.32124 0.79717 1.00000
C20 C 0.48541 0.68333 0.20932 1.00000
C21 C 0.39415 0.19451 0.44659 1.00000
C22 C 0.60828 0.82385 0.55078 1.00000
C23 C 0.41801 0.88016 0.59990 1.00000
C24 C 0.59974 0.14812 0.42863 1.00000
C25 C 0.78674 0.69453 0.09550 1.00000
C26 C 0.17483 0.23882 0.87230 1.00000
C27 C 0.15879 0.13703 0.16786 1.00000
C28 C 0.84847 0.84862 0.83934 1.00000
C29 C 0.16887 0.81109 0.78958 1.00000
C30 C 0.86775 0.19605 0.25780 1.00000
C31 C 0.79290 0.23883 0.87228 1.00000
C32 C 0.19172 0.83726 0.20201 1.00000
C33 C 0.36537 0.34774 0.31223 1.00000
C34 C 0.64405 0.66100 0.67013 1.00000
C35 C 0.67178 0.60465 0.23020 1.00000
C36 C 0.29487 0.35626 0.75626 1.00000
C37 C 0.35460 0.76169 0.74488 1.00000
C38 C 0.69417 0.28718 0.29915 1.00000
C39 C 0.68619 0.35180 0.74308 1.00000
C40 C 0.28332 0.65781 0.26935 1.00000
