Sr3Ca4NdV2(NiO5)4
Alexandria ALEXAlex-ID: agm010448095 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D4E4F20_1_spg99
SrO4 NdO2 Sr18Ca3V14O56 SrO10 CaO NiO
2024-07-12 11:40:24.689330
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010448095).
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
@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…
# CIF generated by HEAS from Alexandria entry agm010448095
data_agm010448095
_cell_length_a 3.84412
_cell_length_b 4.00328
_cell_length_c 28.60683
_cell_angle_alpha 89.21520
_cell_angle_beta 86.20896
_cell_angle_gamma 89.34259
_cell_volume 439.20462
_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 0.72080 0.48148 0.80350 1.00000
Sr2 Sr 0.52446 0.50275 0.20086 1.00000
Sr3 Sr 0.77887 0.01865 0.69594 1.00000
Ca1 Ca 0.90987 0.92955 0.42295 1.00000
Ca2 Ca 0.67269 0.56748 0.92369 1.00000
Ca3 Ca 0.58989 0.56193 0.07796 1.00000
Ca4 Ca 0.82681 0.93404 0.57659 1.00000
Nd1 Nd 0.97665 0.99354 0.29993 1.00000
V1 V 0.17695 0.00919 0.99776 1.00000
V2 V 0.32287 0.49231 0.50174 1.00000
Ni1 Ni 0.44171 0.48204 0.37083 1.00000
Ni2 Ni 0.19174 0.00028 0.86604 1.00000
Ni3 Ni 0.06006 0.01602 0.12836 1.00000
Ni4 Ni 0.30790 0.49992 0.63350 1.00000
O1 O 0.49938 0.99763 0.25348 1.00000
O2 O 0.25556 0.42301 0.73670 1.00000
O3 O 0.99730 0.49737 0.25688 1.00000
O4 O 0.24462 0.08964 0.76171 1.00000
O5 O 0.44634 0.99178 0.36221 1.00000
O6 O 0.19332 0.49400 0.86175 1.00000
O7 O 0.94585 0.48772 0.36334 1.00000
O8 O 0.69595 0.98246 0.85629 1.00000
O9 O 0.05674 0.50524 0.13544 1.00000
O10 O 0.30633 0.00607 0.63748 1.00000
O11 O 0.55573 0.01028 0.13572 1.00000
O12 O 0.80395 0.51733 0.64268 1.00000
O13 O 0.15480 0.43585 0.99685 1.00000
O14 O 0.34457 0.06582 0.50216 1.00000
O15 O 0.86905 0.57718 0.50186 1.00000
O16 O 0.63057 0.92586 0.99723 1.00000
O17 O 0.41526 0.57619 0.43885 1.00000
O18 O 0.14655 0.93330 0.93465 1.00000
O19 O 0.08358 0.92741 0.06046 1.00000
O20 O 0.35330 0.56667 0.56463 1.00000
