Ca2P2O7
Alexandria ALEXAlex-ID: agm011867903 · Space group: P-1 (#2)
Basic Information
Formula
Ca2P2O7
Alex-ID
agm011867903
Elements
3
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
562.18
ų
Cell a
6.7328
Å
Cell b
6.8059
Å
Cell c
12.2899
Å
α angle
93.07
°
β angle
89.58
°
γ angle
91.34
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2P2O7
Ca
8.00 · 18.2%
P
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0051
eV/atom
Formation energy
-3.2107
eV/atom
Corrected total energy
-339.3957
eV
Raw total energy
-319.7316
eV
Electronic Structure
Indirect band gap
5.2247
eV
Direct band gap
5.2885
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
A2B2C7_227_spg2
Decomposition
Ca2P2O7
Computed at
2024-09-23 06:37:26.196670
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: agm011867903).
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 agm011867903
data_agm011867903
_cell_length_a 6.73277
_cell_length_b 6.80589
_cell_length_c 12.28991
_cell_angle_alpha 93.06959
_cell_angle_beta 89.57715
_cell_angle_gamma 91.34124
_cell_volume 562.18201
_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 0.36730 0.11273 0.63218 1.00000
Ca2 Ca 0.63270 0.88727 0.36782 1.00000
Ca3 Ca 0.73772 0.67472 0.63677 1.00000
Ca4 Ca 0.26228 0.32528 0.36323 1.00000
Ca5 Ca 0.66998 0.26924 0.13543 1.00000
Ca6 Ca 0.33002 0.73076 0.86457 1.00000
Ca7 Ca 0.91970 0.34385 0.85202 1.00000
Ca8 Ca 0.08030 0.65615 0.14798 1.00000
P1 P 0.77838 0.39364 0.39103 1.00000
P2 P 0.22162 0.60636 0.60897 1.00000
P3 P 0.83241 0.17560 0.59600 1.00000
P4 P 0.16759 0.82440 0.40400 1.00000
P5 P 0.41254 0.22285 0.89668 1.00000
P6 P 0.58746 0.77715 0.10332 1.00000
P7 P 0.83922 0.81506 0.90205 1.00000
P8 P 0.16078 0.18494 0.09795 1.00000
O1 O 0.43405 0.05193 0.81141 1.00000
O2 O 0.56595 0.94807 0.18859 1.00000
O3 O 0.02408 0.12363 0.64853 1.00000
O4 O 0.97592 0.87637 0.35147 1.00000
O5 O 0.60998 0.25468 0.34732 1.00000
O6 O 0.39002 0.74532 0.65268 1.00000
O7 O 0.89865 0.28004 0.48348 1.00000
O8 O 0.10135 0.71996 0.51652 1.00000
O9 O 0.99862 0.31950 0.05674 1.00000
O10 O 0.00138 0.68050 0.94326 1.00000
O11 O 0.60750 0.30202 0.94640 1.00000
O12 O 0.39250 0.69798 0.05360 1.00000
O13 O 0.69468 0.69001 0.82757 1.00000
O14 O 0.30532 0.30999 0.17243 1.00000
O15 O 0.70623 0.32331 0.66426 1.00000
O16 O 0.29377 0.67669 0.33574 1.00000
O17 O 0.69859 0.58198 0.44659 1.00000
O18 O 0.30141 0.41802 0.55341 1.00000
O19 O 0.93918 0.41703 0.30404 1.00000
O20 O 0.06082 0.58297 0.69596 1.00000
O21 O 0.69785 0.99603 0.55974 1.00000
O22 O 0.30215 0.00397 0.44026 1.00000
O23 O 0.92209 0.99996 0.85533 1.00000
O24 O 0.07791 0.00004 0.14467 1.00000
O25 O 0.29372 0.11109 0.99271 1.00000
O26 O 0.70628 0.88891 0.00729 1.00000
O27 O 0.28083 0.38260 0.85452 1.00000
O28 O 0.71917 0.61740 0.14548 1.00000
