Ca2P6O17
Alexandria ALEXAlex-ID: agm005234016 · Space group: P2_1 (#4)
Basic Information
Formula
Ca2P6O17
Alex-ID
agm005234016
Elements
3
Sites
50
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
779.95
ų
Cell a
18.5068
Å
Cell b
5.8458
Å
Cell c
7.7237
Å
α angle
68.97
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2P6O17
Ca
4.00 · 8.0%
P
12.00 · 24.0%
O
34.00 · 68.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8589
eV/atom
Corrected total energy
-384.4493
eV
Raw total energy
-360.5715
eV
Electronic Structure
Indirect band gap
5.3821
eV
Direct band gap
5.4067
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B6C17_2_spg14
Decomposition
Ca2P6O17
Computed at
2022-12-16 04:36:32.081940
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: agm005234016).
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 agm005234016
data_agm005234016
_cell_length_a 18.50684
_cell_length_b 5.84576
_cell_length_c 7.72373
_cell_angle_alpha 68.97079
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 779.95057
_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
Ca1 Ca 0.57306 0.90652 0.60316 1.00000
Ca2 Ca 0.92539 0.90794 0.10893 1.00000
Ca3 Ca 0.07306 0.09348 0.39684 1.00000
Ca4 Ca 0.42539 0.09206 0.89107 1.00000
P1 P 0.31932 0.68149 0.73078 1.00000
P2 P 0.33348 0.72851 0.33266 1.00000
P3 P 0.17944 0.67628 0.22898 1.00000
P4 P 0.97034 0.52656 0.56238 1.00000
P5 P 0.47034 0.47344 0.43762 1.00000
P6 P 0.16607 0.72265 0.83084 1.00000
P7 P 0.83348 0.27149 0.66734 1.00000
P8 P 0.52892 0.51060 0.04581 1.00000
P9 P 0.02892 0.48940 0.95419 1.00000
P10 P 0.81932 0.31851 0.26922 1.00000
P11 P 0.66607 0.27735 0.16916 1.00000
P12 P 0.67944 0.32372 0.77102 1.00000
O1 O 0.13687 0.93188 0.67543 1.00000
O2 O 0.31234 0.80220 0.50354 1.00000
O3 O 0.15660 0.87465 0.29453 1.00000
O4 O 0.36545 0.93507 0.17972 1.00000
O5 O 0.98412 0.77623 0.41747 1.00000
O6 O 0.49860 0.69778 0.46267 1.00000
O7 O 0.64165 0.56326 0.71598 1.00000
O8 O 0.18557 0.79723 0.00227 1.00000
O9 O 0.88256 0.50896 0.59033 1.00000
O10 O 0.33749 0.88630 0.79386 1.00000
O11 O 0.76448 0.39113 0.71964 1.00000
O12 O 0.26448 0.60887 0.28036 1.00000
O13 O 0.51270 0.76734 0.91570 1.00000
O14 O 0.38256 0.49104 0.40967 1.00000
O15 O 0.01387 0.70234 0.01125 1.00000
O16 O 0.86218 0.54801 0.21418 1.00000
O17 O 0.14165 0.43674 0.28402 1.00000
O18 O 0.49154 0.45886 0.24173 1.00000
O19 O 0.99860 0.30222 0.53733 1.00000
O20 O 0.61471 0.51079 0.09963 1.00000
O21 O 0.48412 0.22377 0.58253 1.00000
O22 O 0.73538 0.40348 0.21472 1.00000
O23 O 0.23538 0.59652 0.78528 1.00000
O24 O 0.65660 0.12535 0.70547 1.00000
O25 O 0.11471 0.48921 0.90037 1.00000
O26 O 0.81234 0.19780 0.49646 1.00000
O27 O 0.99154 0.54114 0.75827 1.00000
O28 O 0.36218 0.45199 0.78582 1.00000
O29 O 0.51387 0.29766 0.98875 1.00000
O30 O 0.01270 0.23266 0.08430 1.00000
O31 O 0.63687 0.06812 0.32457 1.00000
O32 O 0.83749 0.11370 0.20614 1.00000
O33 O 0.68557 0.20277 0.99773 1.00000
O34 O 0.86545 0.06493 0.82028 1.00000
