Ca4Al2P2H10O13F8
Alexandria ALEXAlex-ID: agm005239749 · Space group: P-1 (#2)
Basic Information
Formula
Ca4Al2P2H10O13F8
Alex-ID
agm005239749
Elements
6
Sites
78
Space group
P-1 (#2)
Crystal system
triclinic
Volume
822.62
ų
Cell a
6.2498
Å
Cell b
9.9223
Å
Cell c
13.5783
Å
α angle
89.41
°
β angle
77.80
°
γ angle
88.29
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca4Al2P2H10O13F8
Ca
8.00 · 10.3%
Al
4.00 · 5.1%
P
4.00 · 5.1%
H
20.00 · 25.6%
O
26.00 · 33.3%
F
16.00 · 20.5%
Energy & Stability
Energy above hull
0.0188
eV/atom
Formation energy
-2.7797
eV/atom
Corrected total energy
-485.8880
eV
Raw total energy
-467.6284
eV
Electronic Structure
Indirect band gap
5.1837
eV
Direct band gap
5.1891
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C4D8E10F13_0_spg2
Decomposition
H2O CaF2 AlPO4
Computed at
2023-05-26 13:20:13.204256
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: agm005239749).
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 agm005239749
data_agm005239749
_cell_length_a 6.24977
_cell_length_b 9.92234
_cell_length_c 13.57832
_cell_angle_alpha 89.40953
_cell_angle_beta 77.79523
_cell_angle_gamma 88.29149
_cell_volume 822.61968
_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 0.96967 0.30069 0.85301 1.00000
Ca2 Ca 0.03033 0.69931 0.14699 1.00000
Ca3 Ca 0.53802 0.22196 0.36631 1.00000
Ca4 Ca 0.46198 0.77804 0.63369 1.00000
Ca5 Ca 0.32053 0.40471 0.60519 1.00000
Ca6 Ca 0.67947 0.59529 0.39481 1.00000
Ca7 Ca 0.13346 0.88534 0.89793 1.00000
Ca8 Ca 0.86654 0.11466 0.10207 1.00000
Al1 Al 0.69540 0.44990 0.12168 1.00000
Al2 Al 0.30460 0.55010 0.87832 1.00000
Al3 Al 0.20311 0.05930 0.62482 1.00000
Al4 Al 0.79689 0.94070 0.37518 1.00000
P1 P 0.29017 0.88892 0.41844 1.00000
P2 P 0.70983 0.11108 0.58156 1.00000
P3 P 0.21954 0.38117 0.07997 1.00000
P4 P 0.78046 0.61883 0.92003 1.00000
H1 H 0.19749 0.22146 0.23744 1.00000
H2 H 0.80251 0.77854 0.76256 1.00000
H3 H 0.14335 0.12131 0.32945 1.00000
H4 H 0.85665 0.87869 0.67055 1.00000
H5 H 0.98243 0.31644 0.37611 1.00000
H6 H 0.01757 0.68356 0.62389 1.00000
H7 H 0.80821 0.33628 0.47939 1.00000
H8 H 0.19179 0.66372 0.52061 1.00000
H9 H 0.55780 0.23640 0.78432 1.00000
H10 H 0.44220 0.76360 0.21568 1.00000
H11 H 0.48980 0.28043 0.89654 1.00000
H12 H 0.51020 0.71957 0.10346 1.00000
H13 H 0.45972 0.95337 0.12053 1.00000
H14 H 0.54028 0.04663 0.87947 1.00000
H15 H 0.39179 0.10877 0.10351 1.00000
H16 H 0.60821 0.89123 0.89649 1.00000
H17 H 0.82842 0.48710 0.70743 1.00000
H18 H 0.17158 0.51290 0.29257 1.00000
H19 H 0.81938 0.34778 0.65472 1.00000
H20 H 0.18062 0.65222 0.34528 1.00000
O1 O 0.10029 0.93791 0.36961 1.00000
O2 O 0.89971 0.06209 0.63039 1.00000
O3 O 0.49327 0.97019 0.36956 1.00000
O4 O 0.50673 0.02981 0.63044 1.00000
O5 O 0.33587 0.73487 0.40222 1.00000
O6 O 0.66413 0.26513 0.59778 1.00000
O7 O 0.23918 0.91228 0.53422 1.00000
O8 O 0.76082 0.08772 0.46578 1.00000
O9 O 0.18707 0.23194 0.11191 1.00000
O10 O 0.81293 0.76806 0.88809 1.00000
O11 O 0.39451 0.44613 0.12723 1.00000
O12 O 0.60549 0.55387 0.87277 1.00000
O13 O 0.00385 0.46407 0.11972 1.00000
O14 O 0.99615 0.53593 0.88028 1.00000
O15 O 0.27848 0.38959 0.96194 1.00000
O16 O 0.72152 0.61041 0.03806 1.00000
O17 O 0.19896 0.21271 0.31096 1.00000
O18 O 0.80104 0.78729 0.68904 1.00000
O19 O 0.84392 0.36590 0.40782 1.00000
O20 O 0.15608 0.63410 0.59218 1.00000
O21 O 0.59856 0.22249 0.84951 1.00000
O22 O 0.40144 0.77751 0.15049 1.00000
O23 O 0.51431 0.04599 0.11037 1.00000
O24 O 0.48569 0.95401 0.88963 1.00000
O25 O 0.91228 0.40268 0.69134 1.00000
O26 O 0.08772 0.59732 0.30866 1.00000
F1 F 0.18445 0.19704 0.71452 1.00000
F2 F 0.81555 0.80296 0.28548 1.00000
F3 F 0.26773 0.18912 0.52537 1.00000
F4 F 0.73227 0.81088 0.47463 1.00000
F5 F 0.00375 0.10048 0.92911 1.00000
F6 F 0.99625 0.89952 0.07089 1.00000
F7 F 0.65890 0.56519 0.22872 1.00000
F8 F 0.34110 0.43481 0.77128 1.00000
F9 F 0.41107 0.42972 0.43122 1.00000
F10 F 0.58893 0.57028 0.56878 1.00000
F11 F 0.67996 0.30236 0.20700 1.00000
F12 F 0.32004 0.69764 0.79300 1.00000
F13 F 0.16078 0.93255 0.72681 1.00000
F14 F 0.83922 0.06745 0.27319 1.00000
F15 F 0.76462 0.32562 0.01902 1.00000
F16 F 0.23538 0.67438 0.98098 1.00000
