CuP4O11
Alexandria ALEXAlex-ID: agm005244426 · Space group: P-1 (#2)
Basic Information
Formula
CuP4O11
Alex-ID
agm005244426
Elements
3
Sites
64
Space group
P-1 (#2)
Crystal system
triclinic
Volume
836.94
ų
Cell a
9.4028
Å
Cell b
9.4575
Å
Cell c
10.7769
Å
α angle
110.70
°
β angle
109.78
°
γ angle
89.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuP4O11
Cu
4.00 · 6.3%
P
16.00 · 25.0%
O
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0019
eV/atom
Formation energy
-2.3241
eV/atom
Corrected total energy
-470.1042
eV
Raw total energy
-439.2034
eV
Electronic Structure
Indirect band gap
0.6697
eV
Direct band gap
0.6794
eV
DOS at Fermi level
-1.0276
Total magnetisation
4.0017
μB
Additional Information
Prototype ID
AB4C11_9_spg2
Decomposition
CuP4O11
Computed at
2023-03-30 04:09:30.662202
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: agm005244426).
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 agm005244426
data_agm005244426
_cell_length_a 9.40280
_cell_length_b 9.45745
_cell_length_c 10.77685
_cell_angle_alpha 110.70126
_cell_angle_beta 109.77935
_cell_angle_gamma 89.46408
_cell_volume 836.93902
_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
Cu1 Cu 0.72978 0.27069 0.50217 1.00000
Cu2 Cu 0.27022 0.72931 0.49783 1.00000
Cu3 Cu 0.75407 0.77306 0.01454 1.00000
Cu4 Cu 0.24593 0.22694 0.98546 1.00000
P1 P 0.59488 0.89963 0.76026 1.00000
P2 P 0.40247 0.55188 0.24874 1.00000
P3 P 0.91829 0.24194 0.07414 1.00000
P4 P 0.94380 0.58460 0.22501 1.00000
P5 P 0.40599 0.76635 0.09724 1.00000
P6 P 0.08171 0.75806 0.92586 1.00000
P7 P 0.73339 0.58581 0.38631 1.00000
P8 P 0.24165 0.08240 0.43322 1.00000
P9 P 0.59753 0.44812 0.75126 1.00000
P10 P 0.75835 0.91760 0.56678 1.00000
P11 P 0.40512 0.10037 0.23974 1.00000
P12 P 0.90875 0.09653 0.28299 1.00000
P13 P 0.09125 0.90347 0.71701 1.00000
P14 P 0.05620 0.41540 0.77499 1.00000
P15 P 0.59401 0.23365 0.90276 1.00000
P16 P 0.26661 0.41419 0.61369 1.00000
O1 O 0.68099 0.03550 0.52177 1.00000
O2 O 0.25082 0.47202 0.50099 1.00000
O3 O 0.12432 0.78301 0.59969 1.00000
O4 O 0.41279 0.64918 0.39594 1.00000
O5 O 0.74918 0.52798 0.49901 1.00000
O6 O 0.30158 0.14351 0.33906 1.00000
O7 O 0.31901 0.96450 0.47823 1.00000
O8 O 0.57922 0.07699 0.77704 1.00000
O9 O 0.83255 0.63524 0.11848 1.00000
O10 O 0.01793 0.58345 0.85493 1.00000
O11 O 0.26247 0.76214 0.96276 1.00000
O12 O 0.93456 0.96769 0.65071 1.00000
O13 O 0.87568 0.21699 0.40031 1.00000
O14 O 0.20633 0.03865 0.81420 1.00000
O15 O 0.58721 0.35082 0.60406 1.00000
O16 O 0.14287 0.46223 0.68405 1.00000
O17 O 0.79367 0.96135 0.18580 1.00000
O18 O 0.06544 0.03231 0.34929 1.00000
O19 O 0.03170 0.83862 0.04443 1.00000
O20 O 0.30761 0.40033 0.17183 1.00000
O21 O 0.03129 0.81580 0.79910 1.00000
O22 O 0.44415 0.80358 0.68247 1.00000
O23 O 0.57721 0.53318 0.25288 1.00000
O24 O 0.96871 0.18420 0.20090 1.00000
O25 O 0.09266 0.68006 0.31943 1.00000
O26 O 0.90734 0.31994 0.68057 1.00000
O27 O 0.42279 0.46682 0.74712 1.00000
O28 O 0.68986 0.90504 0.90500 1.00000
O29 O 0.85713 0.53777 0.31595 1.00000
O30 O 0.74946 0.76758 0.43340 1.00000
O31 O 0.69842 0.85649 0.66094 1.00000
O32 O 0.69239 0.59967 0.82817 1.00000
O33 O 0.55585 0.19642 0.31753 1.00000
O34 O 0.31014 0.09496 0.09500 1.00000
O35 O 0.46069 0.26754 0.94320 1.00000
O36 O 0.73753 0.23786 0.03724 1.00000
O37 O 0.16745 0.36476 0.88152 1.00000
O38 O 0.65486 0.35230 0.85448 1.00000
O39 O 0.53931 0.73246 0.05680 1.00000
O40 O 0.98207 0.41655 0.14507 1.00000
O41 O 0.34514 0.64770 0.14552 1.00000
O42 O 0.96830 0.16138 0.95557 1.00000
O43 O 0.42078 0.92301 0.22296 1.00000
O44 O 0.25054 0.23242 0.56660 1.00000
