Ca8P6H12O29
Alexandria ALEXAlex-ID: agm005274902 · Space group: P-1 (#2)
Basic Information
Formula
Ca8P6H12O29
Alex-ID
agm005274902
Elements
4
Sites
110
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,257.45
ų
Cell a
6.9243
Å
Cell b
9.6649
Å
Cell c
19.0181
Å
α angle
81.86
°
β angle
86.41
°
γ angle
89.60
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca8P6H12O29
Ca
16.00 · 14.5%
P
12.00 · 10.9%
H
24.00 · 21.8%
O
58.00 · 52.7%
Energy & Stability
Energy above hull
0.0086
eV/atom
Formation energy
-2.6646
eV/atom
Corrected total energy
-755.3856
eV
Raw total energy
-714.6527
eV
Electronic Structure
Indirect band gap
4.8749
eV
Direct band gap
4.8786
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B8C12D29_0_spg2
Decomposition
Ca5P3HO13 CaPHO4 H2O
Computed at
2024-10-20 03:18:56
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: agm005274902).
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 agm005274902
data_agm005274902
_cell_length_a 6.92435
_cell_length_b 9.66494
_cell_length_c 19.01813
_cell_angle_alpha 81.85707
_cell_angle_beta 86.40577
_cell_angle_gamma 89.60317
_cell_volume 1257.44590
_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 0.76079 0.64214 0.89312 1.00000
Ca2 Ca 0.23921 0.35786 0.10688 1.00000
Ca3 Ca 0.03510 0.31003 0.62711 1.00000
Ca4 Ca 0.96490 0.68997 0.37289 1.00000
Ca5 Ca 0.00771 0.27018 0.92827 1.00000
Ca6 Ca 0.99229 0.72982 0.07173 1.00000
Ca7 Ca 0.54956 0.51537 0.63239 1.00000
Ca8 Ca 0.45044 0.48463 0.36761 1.00000
Ca9 Ca 0.26686 0.90496 0.88465 1.00000
Ca10 Ca 0.73314 0.09504 0.11535 1.00000
Ca11 Ca 0.78645 0.07429 0.77954 1.00000
Ca12 Ca 0.21355 0.92571 0.22046 1.00000
Ca13 Ca 0.50778 0.25781 0.92600 1.00000
Ca14 Ca 0.49222 0.74219 0.07400 1.00000
Ca15 Ca 0.28252 0.51776 0.79720 1.00000
Ca16 Ca 0.71748 0.48224 0.20280 1.00000
P1 P 0.25665 0.59465 0.95553 1.00000
P2 P 0.74335 0.40535 0.04447 1.00000
P3 P 0.25647 0.80740 0.69985 1.00000
P4 P 0.74353 0.19260 0.30015 1.00000
P5 P 0.29182 0.21253 0.76243 1.00000
P6 P 0.70818 0.78747 0.23757 1.00000
P7 P 0.26984 0.61957 0.51628 1.00000
P8 P 0.73016 0.38043 0.48372 1.00000
P9 P 0.75960 0.98302 0.94412 1.00000
P10 P 0.24040 0.01698 0.05588 1.00000
P11 P 0.78526 0.41884 0.79186 1.00000
P12 P 0.21474 0.58116 0.20814 1.00000
H1 H 0.86688 0.76211 0.64788 1.00000
H2 H 0.13312 0.23789 0.35212 1.00000
H3 H 0.96611 0.00299 0.65137 1.00000
H4 H 0.03389 0.99701 0.34863 1.00000
H5 H 0.36381 0.10306 0.58874 1.00000
H6 H 0.63619 0.89694 0.41126 1.00000
H7 H 0.78076 0.04820 0.61182 1.00000
H8 H 0.21924 0.95180 0.38818 1.00000
H9 H 0.95795 0.81001 0.78308 1.00000
H10 H 0.04205 0.18999 0.21692 1.00000
H11 H 0.43012 0.99883 0.70913 1.00000
H12 H 0.56988 0.00117 0.29087 1.00000
H13 H 0.11775 0.77559 0.57774 1.00000
H14 H 0.88225 0.22441 0.42226 1.00000
H15 H 0.38210 0.24173 0.53257 1.00000
H16 H 0.61790 0.75827 0.46743 1.00000
H17 H 0.75547 0.09737 0.50970 1.00000
H18 H 0.24453 0.90263 0.49030 1.00000
H19 H 0.70994 0.93744 0.51369 1.00000
H20 H 0.29006 0.06256 0.48631 1.00000
H21 H 0.76772 0.77334 0.74594 1.00000
H22 H 0.23228 0.22666 0.25406 1.00000
H23 H 0.64485 0.80602 0.64972 1.00000
H24 H 0.35515 0.19398 0.35028 1.00000
O1 O 0.27205 0.24045 0.84220 1.00000
O2 O 0.72795 0.75955 0.15780 1.00000
O3 O 0.47880 0.66350 0.52597 1.00000
O4 O 0.52120 0.33650 0.47403 1.00000
O5 O 0.33978 0.66297 0.69177 1.00000
O6 O 0.66022 0.33703 0.30823 1.00000
O7 O 0.42562 0.91872 0.67714 1.00000
O8 O 0.57438 0.08128 0.32286 1.00000
O9 O 0.10081 0.15642 0.74031 1.00000
O10 O 0.89919 0.84358 0.25969 1.00000
O11 O 0.21849 0.49367 0.57258 1.00000
O12 O 0.78151 0.50633 0.42742 1.00000
O13 O 0.94723 0.99726 0.89388 1.00000
O14 O 0.05277 0.00274 0.10612 1.00000
O15 O 0.08921 0.84508 0.65099 1.00000
O16 O 0.91079 0.15492 0.34901 1.00000
O17 O 0.42941 0.68569 0.91925 1.00000
O18 O 0.57059 0.31431 0.08075 1.00000
O19 O 0.19131 0.80928 0.77980 1.00000
O20 O 0.80869 0.19072 0.22020 1.00000
O21 O 0.45490 0.10210 0.75633 1.00000
O22 O 0.54510 0.89790 0.24367 1.00000
O23 O 0.75102 0.84131 0.99409 1.00000
O24 O 0.24898 0.15869 0.00591 1.00000
O25 O 0.80516 0.40641 0.71223 1.00000
O26 O 0.19484 0.59359 0.28777 1.00000
O27 O 0.33875 0.35462 0.71536 1.00000
O28 O 0.66125 0.64538 0.28464 1.00000
O29 O 0.69138 0.01715 0.54037 1.00000
O30 O 0.30862 0.98285 0.45963 1.00000
O31 O 0.12461 0.74803 0.52829 1.00000
O32 O 0.87539 0.25197 0.47171 1.00000
O33 O 0.23498 0.60180 0.43873 1.00000
O34 O 0.76502 0.39820 0.56127 1.00000
O35 O 0.86039 0.07421 0.65097 1.00000
O36 O 0.13961 0.92579 0.34903 1.00000
O37 O 0.60494 0.50359 0.81346 1.00000
O38 O 0.39506 0.49641 0.18654 1.00000
O39 O 0.28649 0.17895 0.56511 1.00000
O40 O 0.71351 0.82105 0.43489 1.00000
O41 O 0.26102 0.44863 0.93038 1.00000
O42 O 0.73898 0.55137 0.06962 1.00000
O43 O 0.06798 0.67530 0.93701 1.00000
O44 O 0.93202 0.32470 0.06299 1.00000
O45 O 0.95951 0.49086 0.82026 1.00000
O46 O 0.04049 0.50914 0.17974 1.00000
O47 O 0.58223 0.00081 0.89721 1.00000
O48 O 0.41777 0.99919 0.10279 1.00000
O49 O 0.75612 0.10850 0.98803 1.00000
O50 O 0.24388 0.89150 0.01197 1.00000
O51 O 0.26830 0.57841 0.03791 1.00000
O52 O 0.73170 0.42159 0.96209 1.00000
O53 O 0.81052 0.81396 0.78814 1.00000
O54 O 0.18948 0.18604 0.21186 1.00000
O55 O 0.76809 0.26987 0.83754 1.00000
O56 O 0.23191 0.73013 0.16246 1.00000
O57 O 0.73311 0.72669 0.66119 1.00000
O58 O 0.26689 0.27331 0.33881 1.00000
