Sr8Ca3NpGa2Cu8(PbO14)2
Alexandria ALEXAlex-ID: agm010250314 · Space group: Cm (#8)
Basic Information
Formula
Sr8Ca3NpGa2Cu8(PbO14)2
Alex-ID
agm010250314
Elements
7
Sites
52
Space group
Cm (#8)
Crystal system
monoclinic
Volume
713.72
ų
Cell a
7.7131
Å
Cell b
7.7320
Å
Cell c
13.1449
Å
α angle
106.95
°
β angle
106.92
°
γ angle
90.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ca3NpGa2Cu8(PbO14)2
Sr
8.00 · 15.4%
Ca
3.00 · 5.8%
Np
1.00 · 1.9%
Ga
2.00 · 3.8%
Cu
8.00 · 15.4%
Pb
2.00 · 3.8%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0782
eV/atom
Formation energy
-2.2478
eV/atom
Corrected total energy
-334.9323
eV
Raw total energy
-315.2682
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
19.2279
Total magnetisation
-0.8091
μB
Additional Information
Prototype ID
AB2C2D3E8F8G28_0_spg69
Decomposition
SrCuO2 Ca2PbO4 CaCu3O4 Sr2PbO4 Sr3Ga4O9 Sr3NpO6 PbO
Computed at
2024-06-24 11:33:40.759698
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: agm010250314).
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 agm010250314
data_agm010250314
_cell_length_a 7.71305
_cell_length_b 7.73202
_cell_length_c 13.14489
_cell_angle_alpha 106.95157
_cell_angle_beta 106.91833
_cell_angle_gamma 90.45186
_cell_volume 713.72168
_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
Sr1 Sr 0.31833 0.45292 0.58042 1.00000
Sr2 Sr 0.33570 0.94110 0.57330 1.00000
Sr3 Sr 0.82975 0.43694 0.57395 1.00000
Sr4 Sr 0.82064 0.93740 0.56824 1.00000
Sr5 Sr 0.11942 0.23604 0.16575 1.00000
Sr6 Sr 0.12271 0.72992 0.16018 1.00000
Sr7 Sr 0.62940 0.23452 0.16075 1.00000
Sr8 Sr 0.60496 0.73941 0.15367 1.00000
Ca1 Ca 0.47140 0.08679 0.86703 1.00000
Ca2 Ca 0.97163 0.58623 0.86706 1.00000
Ca3 Ca 0.47111 0.58624 0.86699 1.00000
Np1 Np 0.97114 0.08681 0.86706 1.00000
Ga1 Ga 0.96303 0.63748 0.36611 1.00000
Ga2 Ga 0.46397 0.13836 0.36795 1.00000
Cu1 Cu 0.64972 0.76383 0.72665 1.00000
Cu2 Cu 0.65543 0.27234 0.73636 1.00000
Cu3 Cu 0.15721 0.77150 0.73752 1.00000
Cu4 Cu 0.15331 0.26770 0.72663 1.00000
Cu5 Cu 0.29393 0.40821 0.00742 1.00000
Cu6 Cu 0.28659 0.90088 0.99643 1.00000
Cu7 Cu 0.78630 0.40278 0.99790 1.00000
Cu8 Cu 0.78975 0.90366 0.00723 1.00000
Pb1 Pb 0.00210 0.08648 0.36785 1.00000
Pb2 Pb 0.50128 0.58541 0.36620 1.00000
O1 O 0.56063 0.68380 0.54974 1.00000
O2 O 0.55815 0.10865 0.50794 1.00000
O3 O 0.04161 0.62523 0.51140 1.00000
O4 O 0.04999 0.17503 0.55024 1.00000
O5 O 0.36685 0.49171 0.18383 1.00000
O6 O 0.39723 0.98094 0.22266 1.00000
O7 O 0.91735 0.46785 0.22613 1.00000
O8 O 0.87787 0.00098 0.18428 1.00000
O9 O 0.24598 0.25873 0.37383 1.00000
O10 O 0.13302 0.82738 0.36726 1.00000
O11 O 0.63294 0.32705 0.36684 1.00000
O12 O 0.73906 0.75178 0.36024 1.00000
O13 O 0.66052 0.51558 0.73211 1.00000
O14 O 0.68091 0.02941 0.75055 1.00000
O15 O 0.15132 0.52434 0.73655 1.00000
O16 O 0.14489 0.02690 0.75000 1.00000
O17 O 0.40233 0.77948 0.73485 1.00000
O18 O 0.40738 0.26222 0.73237 1.00000
O19 O 0.91368 0.79449 0.74977 1.00000
O20 O 0.91224 0.26213 0.75070 1.00000
O21 O 0.26189 0.14393 0.98416 1.00000
O22 O 0.28181 0.65480 0.99749 1.00000
O23 O 0.79753 0.14568 0.98361 1.00000
O24 O 0.79551 0.65032 0.00225 1.00000
O25 O 0.02873 0.37842 0.98348 1.00000
O26 O 0.03076 0.91142 0.98411 1.00000
O27 O 0.54207 0.39652 0.00158 1.00000
O28 O 0.53441 0.91157 0.99924 1.00000
