Cs2Co2P2O7F2
Alexandria ALEXAlex-ID: agm010126545 · Space group: Pbcn (#60)
Basic Information
Formula
Cs2Co2P2O7F2
Alex-ID
agm010126545
Elements
5
Sites
60
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
940.15
ų
Cell a
7.1426
Å
Cell b
10.6369
Å
Cell c
12.3744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2Co2P2O7F2
Cs
8.00 · 13.3%
Co
8.00 · 13.3%
P
8.00 · 13.3%
O
28.00 · 46.7%
F
8.00 · 13.3%
Energy & Stability
Energy above hull
0.0250
eV/atom
Formation energy
-2.4737
eV/atom
Corrected total energy
-405.7363
eV
Raw total energy
-371.0802
eV
Electronic Structure
Indirect band gap
2.7340
eV
Direct band gap
2.7385
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0009
μB
Additional Information
Prototype ID
A2B2C2D2E7_0_spg60
Decomposition
Cs2Co3(P2O7)2 Cs4Co3F10 CsCoPO4 CsPO3
Computed at
2024-07-12 22:54:35.780547
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: agm010126545).
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 agm010126545
data_agm010126545
_cell_length_a 7.14264
_cell_length_b 10.63694
_cell_length_c 12.37436
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 940.15213
_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
Cs1 Cs 0.51243 0.56791 0.16472 1.00000
Cs2 Cs 0.01243 0.43209 0.33528 1.00000
Cs3 Cs 0.51243 0.06791 0.83528 1.00000
Cs4 Cs 0.48757 0.43209 0.83528 1.00000
Cs5 Cs 0.01243 0.93209 0.66472 1.00000
Cs6 Cs 0.98757 0.56791 0.66472 1.00000
Cs7 Cs 0.98757 0.06791 0.33528 1.00000
Cs8 Cs 0.48757 0.93209 0.16472 1.00000
Co1 Co 0.50000 0.25000 0.30795 1.00000
Co2 Co 0.50000 0.75000 0.69205 1.00000
Co3 Co 0.00000 0.50000 0.00000 1.00000
Co4 Co 0.00000 0.25000 0.80795 1.00000
Co5 Co 0.00000 0.00000 0.00000 1.00000
Co6 Co 0.00000 0.75000 0.19205 1.00000
Co7 Co 0.50000 0.00000 0.50000 1.00000
Co8 Co 0.50000 0.50000 0.50000 1.00000
P1 P 0.78231 0.75018 0.41621 1.00000
P2 P 0.21769 0.24982 0.58379 1.00000
P3 P 0.28231 0.24982 0.08379 1.00000
P4 P 0.71769 0.25018 0.08379 1.00000
P5 P 0.71769 0.75018 0.91621 1.00000
P6 P 0.78231 0.25018 0.58379 1.00000
P7 P 0.28231 0.74982 0.91621 1.00000
P8 P 0.21769 0.74982 0.41621 1.00000
O1 O 0.00000 0.75000 0.46202 1.00000
O2 O 0.78565 0.11444 0.07443 1.00000
O3 O 0.20583 0.70581 0.29686 1.00000
O4 O 0.68779 0.34532 0.50947 1.00000
O5 O 0.70583 0.29419 0.20314 1.00000
O6 O 0.81221 0.84532 0.99053 1.00000
O7 O 0.71435 0.11444 0.57443 1.00000
O8 O 0.68779 0.84532 0.49053 1.00000
O9 O 0.71435 0.61444 0.42557 1.00000
O10 O 0.50000 0.75000 0.96202 1.00000
O11 O 0.31221 0.65468 0.49053 1.00000
O12 O 0.28565 0.88556 0.42557 1.00000
O13 O 0.21435 0.38556 0.07443 1.00000
O14 O 0.18779 0.65468 0.99053 1.00000
O15 O 0.31221 0.15468 0.50947 1.00000
O16 O 0.70583 0.79419 0.79686 1.00000
O17 O 0.79417 0.29419 0.70314 1.00000
O18 O 0.00000 0.25000 0.53798 1.00000
O19 O 0.29417 0.20581 0.20314 1.00000
O20 O 0.29417 0.70581 0.79686 1.00000
O21 O 0.28565 0.38556 0.57443 1.00000
O22 O 0.20583 0.20581 0.70314 1.00000
O23 O 0.81221 0.34532 0.00947 1.00000
O24 O 0.50000 0.25000 0.03798 1.00000
O25 O 0.79417 0.79419 0.29686 1.00000
O26 O 0.78565 0.61444 0.92557 1.00000
O27 O 0.21435 0.88556 0.92557 1.00000
O28 O 0.18779 0.15468 0.00947 1.00000
F1 F 0.07523 0.91667 0.14486 1.00000
F2 F 0.42477 0.91667 0.64486 1.00000
F3 F 0.42477 0.41667 0.35514 1.00000
F4 F 0.92477 0.08333 0.85514 1.00000
F5 F 0.07523 0.41667 0.85514 1.00000
F6 F 0.57523 0.08333 0.35514 1.00000
F7 F 0.57523 0.58333 0.64486 1.00000
F8 F 0.92477 0.58333 0.14486 1.00000
