Ba14LiDy7(Cu10O21)2
Alexandria ALEXAlex-ID: agm011099451 · Space group: P1 (#1)
Basic Information
Formula
Ba14LiDy7(Cu10O21)2
Alex-ID
agm011099451
Elements
5
Sites
84
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,278.01
ų
Cell a
8.6763
Å
Cell b
12.2553
Å
Cell c
12.7451
Å
α angle
95.54
°
β angle
105.81
°
γ angle
98.08
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba14LiDy7(Cu10O21)2
Ba
14.00 · 16.7%
Li
1.00 · 1.2%
Dy
7.00 · 8.3%
Cu
20.00 · 23.8%
O
42.00 · 50.0%
Energy & Stability
Energy above hull
0.0041
eV/atom
Formation energy
-2.2551
eV/atom
Corrected total energy
-541.9321
eV
Raw total energy
-512.4359
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
43.8932
Total magnetisation
0.5947
μB
Additional Information
Prototype ID
AB7C14D20E42_0_spg1
Decomposition
BaCuO2 Ba2Dy(CuO2)4 LiCuO Ba(CuO)2 Dy2O3
Computed at
2024-09-14 08:01:40.244326
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: agm011099451).
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 agm011099451
data_agm011099451
_cell_length_a 8.67627
_cell_length_b 12.25529
_cell_length_c 12.74515
_cell_angle_alpha 95.53842
_cell_angle_beta 105.80782
_cell_angle_gamma 98.07820
_cell_volume 1278.01287
_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
Ba1 Ba 0.05820 0.18721 0.80165 1.00000
Ba2 Ba 0.62731 0.04357 0.80190 1.00000
Ba3 Ba 0.48644 0.32883 0.80302 1.00000
Ba4 Ba 0.08432 0.52813 0.19694 1.00000
Ba5 Ba 0.34490 0.61511 0.80345 1.00000
Ba6 Ba 0.22621 0.24151 0.19557 1.00000
Ba7 Ba 0.20286 0.89990 0.80201 1.00000
Ba8 Ba 0.77185 0.75632 0.80217 1.00000
Ba9 Ba 0.65570 0.38529 0.19673 1.00000
Ba10 Ba 0.80034 0.09967 0.19681 1.00000
Ba11 Ba 0.36828 0.95705 0.19696 1.00000
Ba12 Ba 0.91572 0.47195 0.80347 1.00000
Ba13 Ba 0.51273 0.67066 0.19806 1.00000
Ba14 Ba 0.94302 0.81436 0.19693 1.00000
Li1 Li 0.85550 0.95179 0.66276 1.00000
Dy1 Dy 0.21511 0.57150 0.49944 1.00000
Dy2 Dy 0.35592 0.28557 0.49895 1.00000
Dy3 Dy 0.50785 0.99861 0.50326 1.00000
Dy4 Dy 0.06656 0.85912 0.50334 1.00000
Dy5 Dy 0.78543 0.42841 0.49931 1.00000
Dy6 Dy 0.92577 0.13845 0.50328 1.00000
Dy7 Dy 0.64831 0.71969 0.50376 1.00000
Cu1 Cu 0.99526 0.99884 0.98919 1.00000
Cu2 Cu 0.14342 0.71393 0.00038 1.00000
Cu3 Cu 0.42931 0.14334 0.00114 1.00000
Cu4 Cu 0.28527 0.42846 0.99983 1.00000
Cu5 Cu 0.01507 0.33780 0.36950 1.00000
Cu6 Cu 0.12664 0.37632 0.62986 1.00000
Cu7 Cu 0.16000 0.05269 0.37195 1.00000
Cu8 Cu 0.26774 0.08972 0.62734 1.00000
Cu9 Cu 0.41282 0.80390 0.62765 1.00000
Cu10 Cu 0.69729 0.23261 0.62840 1.00000
Cu11 Cu 0.30114 0.76752 0.37030 1.00000
Cu12 Cu 0.44450 0.48186 0.36953 1.00000
Cu13 Cu 0.85674 0.28615 0.00032 1.00000
Cu14 Cu 0.57226 0.85745 0.00225 1.00000
Cu15 Cu 0.71473 0.57166 0.00052 1.00000
Cu16 Cu 0.55629 0.51797 0.63019 1.00000
Cu17 Cu 0.58655 0.19504 0.36831 1.00000
Cu18 Cu 0.72734 0.90902 0.36380 1.00000
Cu19 Cu 0.87269 0.62458 0.36922 1.00000
Cu20 Cu 0.98428 0.66115 0.62862 1.00000
O1 O 0.05369 0.01815 0.61684 1.00000
O2 O 0.19296 0.23247 0.61875 1.00000
O3 O 0.36412 0.12230 0.85247 1.00000
O4 O 0.05918 0.01990 0.13816 1.00000
O5 O 0.07982 0.69281 0.85166 1.00000
O6 O 0.04973 0.51794 0.61744 1.00000
O7 O 0.09239 0.19660 0.38086 1.00000
O8 O 0.22227 0.40834 0.85087 1.00000
O9 O 0.09200 0.69710 0.38146 1.00000
O10 O 0.33624 0.44534 0.61770 1.00000
O11 O 0.19826 0.73201 0.62003 1.00000
O12 O 0.47574 0.15934 0.61940 1.00000
O13 O 0.23441 0.41143 0.38039 1.00000
O14 O 0.37730 0.12595 0.38039 1.00000
O15 O 0.33748 0.94583 0.62096 1.00000
O16 O 0.62225 0.37268 0.61731 1.00000
O17 O 0.49391 0.16422 0.15016 1.00000
O18 O 0.76255 0.09135 0.61762 1.00000
O19 O 0.48062 0.65879 0.61960 1.00000
O20 O 0.65008 0.54925 0.85152 1.00000
O21 O 0.52012 0.33999 0.38058 1.00000
O22 O 0.50978 0.83603 0.85358 1.00000
O23 O 0.37768 0.62632 0.38195 1.00000
O24 O 0.66335 0.05363 0.38073 1.00000
O25 O 0.23522 0.91187 0.38218 1.00000
O26 O 0.20685 0.73546 0.14927 1.00000
O27 O 0.79284 0.26486 0.85159 1.00000
O28 O 0.34903 0.44900 0.14882 1.00000
O29 O 0.52035 0.83989 0.38000 1.00000
O30 O 0.61795 0.87250 0.61736 1.00000
O31 O 0.90926 0.30372 0.62056 1.00000
O32 O 0.80621 0.26900 0.38188 1.00000
O33 O 0.76558 0.58781 0.62077 1.00000
O34 O 0.66414 0.55434 0.38189 1.00000
O35 O 0.63547 0.87886 0.15144 1.00000
O36 O 0.90984 0.79938 0.61784 1.00000
O37 O 0.93073 0.97707 0.83840 1.00000
O38 O 0.77871 0.59353 0.14949 1.00000
O39 O 0.92099 0.30719 0.14928 1.00000
O40 O 0.94918 0.48299 0.38076 1.00000
O41 O 0.80591 0.76933 0.38090 1.00000
O42 O 0.94819 0.98273 0.37912 1.00000
