K2NdPWO8
Alexandria ALEXAlex-ID: agm010917890 · Space group: Ibca (#73)
Basic Information
Formula
K2NdPWO8
Alex-ID
agm010917890
Elements
5
Sites
52
Space group
Ibca (#73)
Crystal system
orthorhombic
Volume
907.32
ų
Cell a
12.3991
Å
Cell b
12.3991
Å
Cell c
12.3991
Å
α angle
146.38
°
β angle
119.12
°
γ angle
71.37
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2NdPWO8
K
8.00 · 15.4%
Nd
4.00 · 7.7%
P
4.00 · 7.7%
W
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8324
eV/atom
Corrected total energy
-407.3071
eV
Raw total energy
-367.4298
eV
Electronic Structure
Indirect band gap
4.5624
eV
Direct band gap
4.5624
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E8_8_spg73
Decomposition
K2NdPWO8
Computed at
2024-09-30 08:53:02.853870
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: agm010917890).
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 agm010917890
data_agm010917890
_cell_length_a 12.39914
_cell_length_b 12.39914
_cell_length_c 12.39914
_cell_angle_alpha 146.38393
_cell_angle_beta 119.11781
_cell_angle_gamma 71.37499
_cell_volume 907.31984
_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
K1 K 0.08181 0.68436 0.45375 1.00000
K2 K 0.73061 0.62806 0.04625 1.00000
K3 K 0.76939 0.81564 0.89745 1.00000
K4 K 0.41819 0.87194 0.60255 1.00000
K5 K 0.91819 0.31564 0.54625 1.00000
K6 K 0.26939 0.37194 0.95375 1.00000
K7 K 0.23061 0.18436 0.10255 1.00000
K8 K 0.58181 0.12806 0.39745 1.00000
Nd1 Nd 0.82670 0.25000 0.07670 1.00000
Nd2 Nd 0.67330 0.75000 0.42330 1.00000
Nd3 Nd 0.17330 0.75000 0.92330 1.00000
Nd4 Nd 0.32670 0.25000 0.57670 1.00000
P1 P 0.42841 0.75000 0.17841 1.00000
P2 P 0.07159 0.25000 0.32159 1.00000
P3 P 0.57159 0.25000 0.82159 1.00000
P4 P 0.92841 0.75000 0.67841 1.00000
W1 W 0.08196 0.83196 0.25000 1.00000
W2 W 0.41804 0.66804 0.75000 1.00000
W3 W 0.91804 0.16804 0.75000 1.00000
W4 W 0.58196 0.33196 0.25000 1.00000
O1 O 0.56272 0.79062 0.23065 1.00000
O2 O 0.05997 0.33208 0.26935 1.00000
O3 O 0.44003 0.70938 0.27211 1.00000
O4 O 0.93728 0.16792 0.22789 1.00000
O5 O 0.43728 0.20938 0.76935 1.00000
O6 O 0.94003 0.66792 0.73065 1.00000
O7 O 0.55997 0.29062 0.72789 1.00000
O8 O 0.06272 0.83208 0.77211 1.00000
O9 O 0.35937 0.92755 0.26910 1.00000
O10 O 0.15845 0.09027 0.23090 1.00000
O11 O 0.34155 0.57245 0.93182 1.00000
O12 O 0.14063 0.40973 0.56818 1.00000
O13 O 0.64063 0.07245 0.73090 1.00000
O14 O 0.84155 0.90973 0.76910 1.00000
O15 O 0.65845 0.42755 0.06818 1.00000
O16 O 0.85937 0.59027 0.43182 1.00000
O17 O 0.10134 0.67885 0.01391 1.00000
O18 O 0.16494 0.08743 0.48609 1.00000
O19 O 0.33506 0.82115 0.92249 1.00000
O20 O 0.39866 0.41257 0.57751 1.00000
O21 O 0.89866 0.32115 0.98609 1.00000
O22 O 0.83506 0.91257 0.51391 1.00000
O23 O 0.66494 0.17885 0.07751 1.00000
O24 O 0.60134 0.58743 0.42249 1.00000
O25 O 0.91719 0.83877 0.19302 1.00000
O26 O 0.14575 0.72418 0.30698 1.00000
O27 O 0.35425 0.66123 0.57843 1.00000
O28 O 0.58281 0.77582 0.92157 1.00000
O29 O 0.08281 0.16123 0.80698 1.00000
O30 O 0.85425 0.27582 0.69302 1.00000
O31 O 0.64575 0.33877 0.42157 1.00000
O32 O 0.41719 0.22418 0.07843 1.00000
