Zr4NbFe19P12
Alexandria ALEXAlex-ID: agm021123782 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12D19_0_spg6
Zr2Fe12P7 NbFeP Zr5Fe19P12
2024-09-13 12:45:30.209451
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021123782).
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 agm021123782
data_agm021123782
_cell_length_a 3.62624
_cell_length_b 10.18736
_cell_length_c 11.72756
_cell_angle_alpha 90.31601
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 433.23080
_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
Zr1 Zr 0.50000 0.57441 0.29723 1.00000
Zr2 Zr 0.50000 0.92212 0.79450 1.00000
Zr3 Zr 0.00000 0.42214 0.70250 1.00000
Zr4 Zr 0.00000 0.08536 0.20783 1.00000
Nb1 Nb 0.50000 0.70500 0.00986 1.00000
Fe1 Fe 0.50000 0.22475 0.82526 1.00000
Fe2 Fe 0.50000 0.27321 0.32755 1.00000
Fe3 Fe 0.00000 0.78295 0.18080 1.00000
Fe4 Fe 0.00000 0.72465 0.66804 1.00000
Fe5 Fe 0.50000 0.87540 0.29924 1.00000
Fe6 Fe 0.50000 0.62087 0.79396 1.00000
Fe7 Fe 0.00000 0.12303 0.70127 1.00000
Fe8 Fe 0.00000 0.37760 0.20227 1.00000
Fe9 Fe 0.50000 0.40352 0.51201 1.00000
Fe10 Fe 0.50000 0.10087 0.01231 1.00000
Fe11 Fe 0.00000 0.58966 0.48694 1.00000
Fe12 Fe 0.00000 0.91269 0.98977 1.00000
Fe13 Fe 0.50000 0.45808 0.06652 1.00000
Fe14 Fe 0.50000 0.03641 0.56826 1.00000
Fe15 Fe 0.00000 0.53108 0.93080 1.00000
Fe16 Fe 0.00000 0.96163 0.43178 1.00000
Fe17 Fe 0.50000 0.78881 0.50628 1.00000
Fe18 Fe 0.00000 0.29306 0.99164 1.00000
Fe19 Fe 0.00000 0.20673 0.49165 1.00000
P1 P 0.50000 0.42432 0.88205 1.00000
P2 P 0.50000 0.07570 0.38712 1.00000
P3 P 0.00000 0.57043 0.11928 1.00000
P4 P 0.00000 0.92484 0.61464 1.00000
P5 P 0.50000 0.26464 0.13636 1.00000
P6 P 0.50000 0.23575 0.63347 1.00000
P7 P 0.00000 0.73390 0.85542 1.00000
P8 P 0.00000 0.75945 0.37311 1.00000
P9 P 0.50000 0.59890 0.60510 1.00000
P10 P 0.50000 0.91830 0.11046 1.00000
P11 P 0.00000 0.39474 0.39246 1.00000
P12 P 0.00000 0.10501 0.89226 1.00000
