CaSb2P2O9
Alexandria ALEXAlex-ID: agm003275877 · Space group: Pnma (#62)
Basic Information
Formula
CaSb2P2O9
Alex-ID
agm003275877
Elements
4
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
790.42
ų
Cell a
7.0103
Å
Cell b
7.1269
Å
Cell c
15.8206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaSb2P2O9
Ca
4.00 · 7.1%
Sb
8.00 · 14.3%
P
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0696
eV/atom
Formation energy
-2.5176
eV/atom
Corrected total energy
-403.7457
eV
Raw total energy
-378.4632
eV
Electronic Structure
Indirect band gap
2.2629
eV
Direct band gap
2.2903
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D9_6_spg62
Decomposition
SbPO4 Sb2O3 Ca2P2O7
Computed at
2022-05-04 19:13:39.670867
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: agm003275877).
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 agm003275877
data_agm003275877
_cell_length_a 7.01027
_cell_length_b 7.12695
_cell_length_c 15.82057
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 790.42463
_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 0.75000 0.91495 0.77783 1.00000
Ca2 Ca 0.75000 0.58505 0.27783 1.00000
Ca3 Ca 0.25000 0.41495 0.72217 1.00000
Ca4 Ca 0.25000 0.08505 0.22217 1.00000
Sb1 Sb 0.75000 0.39565 0.88431 1.00000
Sb2 Sb 0.25000 0.60435 0.11569 1.00000
Sb3 Sb 0.25000 0.89565 0.61569 1.00000
Sb4 Sb 0.75000 0.10435 0.38431 1.00000
Sb5 Sb 0.50000 0.00000 0.00000 1.00000
Sb6 Sb 0.50000 0.50000 0.50000 1.00000
Sb7 Sb 0.00000 0.50000 0.50000 1.00000
Sb8 Sb 0.00000 0.00000 0.00000 1.00000
P1 P 0.25000 0.39737 0.92028 1.00000
P2 P 0.75000 0.60263 0.07972 1.00000
P3 P 0.75000 0.89737 0.57972 1.00000
P4 P 0.25000 0.10263 0.42028 1.00000
P5 P 0.75000 0.41669 0.69290 1.00000
P6 P 0.75000 0.08331 0.19290 1.00000
P7 P 0.25000 0.91669 0.80710 1.00000
P8 P 0.25000 0.58331 0.30710 1.00000
O1 O 0.06427 0.59699 0.36144 1.00000
O2 O 0.56427 0.40301 0.63856 1.00000
O3 O 0.93573 0.09699 0.13856 1.00000
O4 O 0.43573 0.90301 0.86144 1.00000
O5 O 0.93573 0.40301 0.63856 1.00000
O6 O 0.43573 0.59699 0.36144 1.00000
O7 O 0.06427 0.90301 0.86144 1.00000
O8 O 0.56427 0.09699 0.13856 1.00000
O9 O 0.25000 0.27766 0.48381 1.00000
O10 O 0.75000 0.72234 0.51619 1.00000
O11 O 0.75000 0.77766 0.01619 1.00000
O12 O 0.25000 0.22234 0.98381 1.00000
O13 O 0.75000 0.11877 0.92367 1.00000
O14 O 0.25000 0.88123 0.07633 1.00000
O15 O 0.25000 0.61877 0.57633 1.00000
O16 O 0.75000 0.38123 0.42367 1.00000
O17 O 0.75000 0.24830 0.75800 1.00000
O18 O 0.25000 0.75170 0.24200 1.00000
O19 O 0.25000 0.74830 0.74200 1.00000
O20 O 0.75000 0.25170 0.25800 1.00000
O21 O 0.42585 0.11732 0.36123 1.00000
O22 O 0.92585 0.88268 0.63877 1.00000
O23 O 0.57415 0.61732 0.13877 1.00000
O24 O 0.07415 0.38268 0.86123 1.00000
O25 O 0.57415 0.88268 0.63877 1.00000
O26 O 0.07415 0.11732 0.36123 1.00000
O27 O 0.42585 0.38268 0.86123 1.00000
O28 O 0.92585 0.61732 0.13877 1.00000
O29 O 0.75000 0.42160 0.02793 1.00000
O30 O 0.25000 0.09509 0.75257 1.00000
O31 O 0.25000 0.40491 0.25257 1.00000
O32 O 0.75000 0.59509 0.74743 1.00000
O33 O 0.75000 0.07840 0.52793 1.00000
O34 O 0.25000 0.92160 0.47207 1.00000
O35 O 0.25000 0.57840 0.97207 1.00000
O36 O 0.75000 0.90491 0.24743 1.00000
