Na4Ca2NbP4
Alexandria ALEXAlex-ID: agm020182291 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D4_82_spg1
Na5CaNbP4 NaCaP NbP
2025-03-16 08:26:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020182291).
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 agm020182291
data_agm020182291
_cell_length_a 9.28363
_cell_length_b 9.28363
_cell_length_c 7.17156
_cell_angle_alpha 88.79109
_cell_angle_beta 91.20891
_cell_angle_gamma 60.29867
_cell_volume 536.40863
_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
Na1 Na 0.93090 0.53175 0.61077 1.00000
Na2 Na 0.46825 0.06910 0.11077 1.00000
Na3 Na 0.72502 0.13614 0.80436 1.00000
Na4 Na 0.13090 0.72807 0.75565 1.00000
Na5 Na 0.13641 0.14215 0.78291 1.00000
Na6 Na 0.27193 0.86910 0.25565 1.00000
Na7 Na 0.86386 0.27498 0.30436 1.00000
Na8 Na 0.85785 0.86359 0.28291 1.00000
Ca1 Ca 0.53364 0.93565 0.60236 1.00000
Ca2 Ca 0.52958 0.52464 0.62281 1.00000
Ca3 Ca 0.06435 0.46636 0.10236 1.00000
Ca4 Ca 0.47536 0.47042 0.12281 1.00000
Nb1 Nb 0.33010 0.33181 0.50162 1.00000
Nb2 Nb 0.66819 0.66990 0.00162 1.00000
P1 P 0.33507 0.35102 0.83881 1.00000
P2 P 0.64898 0.66493 0.33881 1.00000
P3 P 0.38684 0.80214 0.87051 1.00000
P4 P 0.80864 0.38184 0.90909 1.00000
P5 P 0.81444 0.80497 0.89085 1.00000
P6 P 0.61816 0.19136 0.40909 1.00000
P7 P 0.19786 0.61316 0.37051 1.00000
P8 P 0.19503 0.18556 0.39085 1.00000
