Ca2InP3H4O13
Alexandria ALEXAlex-ID: agm005275528 · Space group: C2/c (#15)
Basic Information
Formula
Ca2InP3H4O13
Alex-ID
agm005275528
Elements
5
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
527.01
ų
Cell a
7.5804
Å
Cell b
8.8788
Å
Cell c
9.3735
Å
α angle
80.59
°
β angle
67.48
°
γ angle
64.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2InP3H4O13
Ca
4.00 · 8.7%
In
2.00 · 4.3%
P
6.00 · 13.0%
H
8.00 · 17.4%
O
26.00 · 56.5%
Energy & Stability
Energy above hull
0.0069
eV/atom
Formation energy
-2.5400
eV/atom
Corrected total energy
-317.6769
eV
Raw total energy
-299.4173
eV
Electronic Structure
Indirect band gap
4.0022
eV
Direct band gap
4.0022
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D4E13_2_spg15
Decomposition
InP(H2O3)2 Ca2P2O7
Computed at
2024-10-05 02:18:29
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: agm005275528).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005275528
data_agm005275528
_cell_length_a 7.58040
_cell_length_b 8.87881
_cell_length_c 9.37348
_cell_angle_alpha 80.59043
_cell_angle_beta 67.48111
_cell_angle_gamma 64.73015
_cell_volume 527.01098
_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 0.28026 0.98112 0.43904 1.00000
Ca2 Ca 0.71974 0.01888 0.56096 1.00000
Ca3 Ca 0.73862 0.98112 0.06096 1.00000
Ca4 Ca 0.26138 0.01888 0.93904 1.00000
In1 In 0.50000 0.50000 0.50000 1.00000
In2 In 0.00000 0.50000 0.00000 1.00000
P1 P 0.52217 0.29976 0.85443 1.00000
P2 P 0.47783 0.70024 0.14557 1.00000
P3 P 0.17806 0.29976 0.64557 1.00000
P4 P 0.82194 0.70024 0.35443 1.00000
P5 P 0.09870 0.80259 0.75000 1.00000
P6 P 0.90130 0.19741 0.25000 1.00000
H1 H 0.68437 0.38907 0.95629 1.00000
H2 H 0.31563 0.61093 0.04371 1.00000
H3 H 0.92656 0.38907 0.54371 1.00000
H4 H 0.07344 0.61093 0.45629 1.00000
H5 H 0.54600 0.74491 0.71410 1.00000
H6 H 0.45400 0.25509 0.28590 1.00000
H7 H 0.70909 0.74491 0.78590 1.00000
H8 H 0.29091 0.25509 0.21410 1.00000
O1 O 0.58231 0.31944 0.67736 1.00000
O2 O 0.41769 0.68056 0.32264 1.00000
O3 O 0.09826 0.31944 0.82264 1.00000
O4 O 0.90174 0.68056 0.17736 1.00000
O5 O 0.33731 0.69876 0.66597 1.00000
O6 O 0.66269 0.30124 0.33403 1.00000
O7 O 0.96393 0.69876 0.83403 1.00000
O8 O 0.03607 0.30124 0.16597 1.00000
O9 O 0.32601 0.44767 0.94747 1.00000
O10 O 0.67399 0.55233 0.05253 1.00000
O11 O 0.22632 0.44767 0.55253 1.00000
O12 O 0.77368 0.55233 0.44747 1.00000
O13 O 0.07747 0.91095 0.87236 1.00000
O14 O 0.92253 0.08905 0.12764 1.00000
O15 O 0.01159 0.91095 0.62764 1.00000
O16 O 0.98841 0.08905 0.37236 1.00000
O17 O 0.70186 0.28807 0.90993 1.00000
O18 O 0.29814 0.71193 0.09007 1.00000
O19 O 0.01007 0.28807 0.59007 1.00000
O20 O 0.98993 0.71193 0.40993 1.00000
O21 O 0.59221 0.81559 0.75000 1.00000
O22 O 0.40779 0.18441 0.25000 1.00000
O23 O 0.51719 0.12658 0.89485 1.00000
O24 O 0.48281 0.87342 0.10515 1.00000
O25 O 0.35624 0.12658 0.60515 1.00000
O26 O 0.64376 0.87342 0.39485 1.00000
