Na3CuPHClO5
Alexandria ALEXAlex-ID: agm005221848 · Space group: Pnma (#62)
Basic Information
Formula
Na3CuPHClO5
Alex-ID
agm005221848
Elements
6
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
661.11
ų
Cell a
6.8630
Å
Cell b
8.5845
Å
Cell c
11.2214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3CuPHClO5
Na
12.00 · 25.0%
Cu
4.00 · 8.3%
P
4.00 · 8.3%
H
4.00 · 8.3%
Cl
4.00 · 8.3%
O
20.00 · 41.7%
Energy & Stability
Energy above hull
0.1386
eV/atom
Formation energy
-1.9534
eV/atom
Corrected total energy
-265.0071
eV
Raw total energy
-250.9613
eV
Electronic Structure
Indirect band gap
0.2055
eV
Direct band gap
0.2464
eV
DOS at Fermi level
3.5674
Total magnetisation
4.0567
μB
Additional Information
Prototype ID
ABCDE3F5_0_spg62
Decomposition
Na2PHO4 CuO NaCl
Computed at
2024-10-05 16:55:14
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: agm005221848).
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 agm005221848
data_agm005221848
_cell_length_a 6.86301
_cell_length_b 8.58452
_cell_length_c 11.22137
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 661.11468
_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 0.96109 0.09078 0.24276 1.00000
Na2 Na 0.53891 0.40922 0.74276 1.00000
Na3 Na 0.46109 0.90922 0.75724 1.00000
Na4 Na 0.03891 0.59078 0.25724 1.00000
Na5 Na 0.03891 0.90922 0.75724 1.00000
Na6 Na 0.46109 0.59078 0.25724 1.00000
Na7 Na 0.53891 0.09078 0.24276 1.00000
Na8 Na 0.96109 0.40922 0.74276 1.00000
Na9 Na 0.25000 0.78148 0.49113 1.00000
Na10 Na 0.25000 0.71852 0.99113 1.00000
Na11 Na 0.75000 0.21852 0.50887 1.00000
Na12 Na 0.75000 0.28148 0.00887 1.00000
Cu1 Cu 0.00000 0.50000 0.50000 1.00000
Cu2 Cu 0.50000 0.00000 0.00000 1.00000
Cu3 Cu 0.50000 0.50000 0.50000 1.00000
Cu4 Cu 0.00000 0.00000 0.00000 1.00000
P1 P 0.25000 0.17906 0.53849 1.00000
P2 P 0.25000 0.32094 0.03849 1.00000
P3 P 0.75000 0.82094 0.46151 1.00000
P4 P 0.75000 0.67906 0.96151 1.00000
H1 H 0.25000 0.03298 0.37375 1.00000
H2 H 0.25000 0.46702 0.87375 1.00000
H3 H 0.75000 0.96702 0.62625 1.00000
H4 H 0.75000 0.53298 0.12625 1.00000
Cl1 Cl 0.25000 0.63550 0.72657 1.00000
Cl2 Cl 0.25000 0.86450 0.22657 1.00000
Cl3 Cl 0.75000 0.36450 0.27343 1.00000
Cl4 Cl 0.75000 0.13550 0.77343 1.00000
O1 O 0.75000 0.47397 0.57519 1.00000
O2 O 0.75000 0.02603 0.07519 1.00000
O3 O 0.25000 0.52603 0.42481 1.00000
O4 O 0.25000 0.97397 0.92481 1.00000
O5 O 0.06424 0.27361 0.56419 1.00000
O6 O 0.43576 0.22639 0.06419 1.00000
O7 O 0.56424 0.72639 0.43581 1.00000
O8 O 0.93576 0.77361 0.93581 1.00000
O9 O 0.93576 0.72639 0.43581 1.00000
O10 O 0.56424 0.77361 0.93581 1.00000
O11 O 0.43576 0.27361 0.56419 1.00000
O12 O 0.06424 0.22639 0.06419 1.00000
O13 O 0.25000 0.14509 0.39310 1.00000
O14 O 0.25000 0.35491 0.89310 1.00000
O15 O 0.75000 0.85491 0.60690 1.00000
O16 O 0.75000 0.64509 0.10690 1.00000
O17 O 0.25000 0.01867 0.59904 1.00000
O18 O 0.25000 0.48133 0.09904 1.00000
O19 O 0.75000 0.98133 0.40096 1.00000
O20 O 0.75000 0.51867 0.90096 1.00000
