Ba5Sr2Nd8(CuO5)5
Alexandria ALEXAlex-ID: agm005242665 · Space group: Pbam (#55)
Basic Information
Formula
Ba5Sr2Nd8(CuO5)5
Alex-ID
agm005242665
Elements
5
Sites
90
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,348.91
ų
Cell a
5.8449
Å
Cell b
6.7946
Å
Cell c
33.9657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sr2Nd8(CuO5)5
Ba
10.00 · 11.1%
Sr
4.00 · 4.4%
Nd
16.00 · 17.8%
Cu
10.00 · 11.1%
O
50.00 · 55.6%
Energy & Stability
Energy above hull
0.0101
eV/atom
Formation energy
-2.8614
eV/atom
Corrected total energy
-649.3778
eV
Raw total energy
-614.2633
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
34.4723
Total magnetisation
6.0840
μB
Additional Information
Prototype ID
A2B5C5D8E25_0_spg55
Decomposition
BaSrNdCuO5 BaCuO2 Nd2O3
Computed at
2023-05-03 19:48:47.168283
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: agm005242665).
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 agm005242665
data_agm005242665
_cell_length_a 5.84493
_cell_length_b 6.79456
_cell_length_c 33.96573
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1348.90618
_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 0.50000 0.50975 0.80136 1.00000
Ba2 Ba 0.50000 0.50000 0.00000 1.00000
Ba3 Ba 0.50000 0.49025 0.19864 1.00000
Ba4 Ba 0.50000 0.49993 0.39967 1.00000
Ba5 Ba 0.50000 0.50007 0.60033 1.00000
Ba6 Ba 0.50000 0.00975 0.69864 1.00000
Ba7 Ba 0.50000 0.99993 0.10033 1.00000
Ba8 Ba 0.50000 0.99025 0.30136 1.00000
Ba9 Ba 0.50000 0.00007 0.89967 1.00000
Ba10 Ba 0.50000 0.00000 0.50000 1.00000
Sr1 Sr 0.00000 0.67743 0.86564 1.00000
Sr2 Sr 0.00000 0.32257 0.13436 1.00000
Sr3 Sr 0.00000 0.82257 0.36564 1.00000
Sr4 Sr 0.00000 0.17743 0.63436 1.00000
Nd1 Nd 0.00000 0.33240 0.73446 1.00000
Nd2 Nd 0.00000 0.18066 0.83542 1.00000
Nd3 Nd 0.00000 0.83240 0.76554 1.00000
Nd4 Nd 0.00000 0.33029 0.93464 1.00000
Nd5 Nd 0.00000 0.17311 0.03510 1.00000
Nd6 Nd 0.00000 0.82689 0.96490 1.00000
Nd7 Nd 0.00000 0.66971 0.06536 1.00000
Nd8 Nd 0.00000 0.81934 0.16458 1.00000
Nd9 Nd 0.00000 0.31934 0.33542 1.00000
Nd10 Nd 0.00000 0.66760 0.26554 1.00000
Nd11 Nd 0.00000 0.16971 0.43464 1.00000
Nd12 Nd 0.00000 0.32689 0.53510 1.00000
Nd13 Nd 0.00000 0.67311 0.46490 1.00000
Nd14 Nd 0.00000 0.83029 0.56536 1.00000
Nd15 Nd 0.00000 0.68066 0.66458 1.00000
Nd16 Nd 0.00000 0.16760 0.23446 1.00000
Cu1 Cu 0.50000 0.01089 0.79874 1.00000
Cu2 Cu 0.50000 0.51089 0.70126 1.00000
Cu3 Cu 0.50000 0.00000 0.00000 1.00000
Cu4 Cu 0.50000 0.49769 0.90107 1.00000
Cu5 Cu 0.50000 0.98911 0.20126 1.00000
Cu6 Cu 0.50000 0.48911 0.29874 1.00000
Cu7 Cu 0.50000 0.00231 0.40107 1.00000
Cu8 Cu 0.50000 0.50231 0.09893 1.00000
Cu9 Cu 0.50000 0.50000 0.50000 1.00000
Cu10 Cu 0.50000 0.99769 0.59893 1.00000
O1 O 0.00000 0.99742 0.70204 1.00000
O2 O 0.00000 0.01019 0.90138 1.00000
O3 O 0.00000 0.98981 0.09862 1.00000
O4 O 0.00000 0.50000 0.00000 1.00000
O5 O 0.00000 0.50258 0.20204 1.00000
O6 O 0.00000 0.00258 0.29796 1.00000
O7 O 0.00000 0.00000 0.50000 1.00000
O8 O 0.00000 0.48981 0.40138 1.00000
O9 O 0.00000 0.51019 0.59862 1.00000
O10 O 0.26306 0.87716 0.82542 1.00000
O11 O 0.26219 0.64482 0.72816 1.00000
O12 O 0.25792 0.86217 0.02690 1.00000
O13 O 0.26219 0.85518 0.22816 1.00000
O14 O 0.26469 0.64362 0.12654 1.00000
O15 O 0.26469 0.85638 0.62654 1.00000
O16 O 0.26469 0.35638 0.87346 1.00000
O17 O 0.26356 0.63295 0.92945 1.00000
O18 O 0.26356 0.86705 0.42945 1.00000
O19 O 0.26306 0.62284 0.32542 1.00000
O20 O 0.26356 0.36705 0.07055 1.00000
O21 O 0.25792 0.63783 0.52690 1.00000
O22 O 0.25792 0.13783 0.97310 1.00000
O23 O 0.26219 0.35518 0.27184 1.00000
O24 O 0.26219 0.14482 0.77184 1.00000
O25 O 0.25792 0.36217 0.47310 1.00000
O26 O 0.26306 0.12284 0.17458 1.00000
O27 O 0.26469 0.14362 0.37346 1.00000
O28 O 0.26306 0.37716 0.67458 1.00000
O29 O 0.26356 0.13295 0.57055 1.00000
O30 O 0.73531 0.35638 0.87346 1.00000
O31 O 0.73694 0.87716 0.82542 1.00000
O32 O 0.73781 0.14482 0.77184 1.00000
O33 O 0.73644 0.36705 0.07055 1.00000
O34 O 0.73781 0.35518 0.27184 1.00000
O35 O 0.73781 0.64482 0.72816 1.00000
O36 O 0.73644 0.63295 0.92945 1.00000
O37 O 0.74208 0.86217 0.02690 1.00000
O38 O 0.73781 0.85518 0.22816 1.00000
O39 O 0.73644 0.86705 0.42945 1.00000
O40 O 0.74208 0.13783 0.97310 1.00000
O41 O 0.73694 0.12284 0.17458 1.00000
O42 O 0.73531 0.14362 0.37346 1.00000
O43 O 0.74208 0.36217 0.47310 1.00000
O44 O 0.73694 0.37716 0.67458 1.00000
O45 O 0.73531 0.64362 0.12654 1.00000
O46 O 0.73694 0.62284 0.32542 1.00000
O47 O 0.73531 0.85638 0.62654 1.00000
O48 O 0.73644 0.13295 0.57055 1.00000
O49 O 0.74208 0.63783 0.52690 1.00000
O50 O 0.00000 0.49742 0.79796 1.00000
