Na5Cr2P2(CO7)2
Alexandria ALEXAlex-ID: agm010133804 · Space group: P2_1/m (#11)
Basic Information
Formula
Na5Cr2P2(CO7)2
Alex-ID
agm010133804
Elements
5
Sites
50
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
631.61
ų
Cell a
9.0565
Å
Cell b
6.5814
Å
Cell c
10.5994
Å
α angle
90.00
°
β angle
91.30
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5Cr2P2(CO7)2
Na
10.00 · 20.0%
Cr
4.00 · 8.0%
P
4.00 · 8.0%
C
4.00 · 8.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0071
eV/atom
Formation energy
-2.3640
eV/atom
Corrected total energy
-367.2470
eV
Raw total energy
-339.5308
eV
Electronic Structure
Indirect band gap
1.0851
eV
Direct band gap
1.1669
eV
DOS at Fermi level
-0.0400
Total magnetisation
14.0000
μB
Additional Information
Prototype ID
A2B2C2D5E14_2_spg11
Decomposition
Na2CrPCO7 Cr2O3 Na4P2O7 Na2CO3 C
Computed at
2024-12-31 00:39:18
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: agm010133804).
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 agm010133804
data_agm010133804
_cell_length_a 9.05647
_cell_length_b 6.58139
_cell_length_c 10.59944
_cell_angle_alpha 90.00000
_cell_angle_beta 91.29646
_cell_angle_gamma 90.00000
_cell_volume 631.60897
_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
Na1 Na 0.91653 0.75000 0.38861 1.00000
Na2 Na 0.73160 0.99219 0.61950 1.00000
Na3 Na 0.73160 0.50781 0.61950 1.00000
Na4 Na 0.77558 0.00025 0.12282 1.00000
Na5 Na 0.77558 0.49975 0.12282 1.00000
Na6 Na 0.22442 0.50025 0.87718 1.00000
Na7 Na 0.22442 0.99975 0.87718 1.00000
Na8 Na 0.26840 0.49219 0.38050 1.00000
Na9 Na 0.26840 0.00781 0.38050 1.00000
Na10 Na 0.08347 0.25000 0.61139 1.00000
Cr1 Cr 0.64578 0.25000 0.89972 1.00000
Cr2 Cr 0.64814 0.25000 0.37553 1.00000
Cr3 Cr 0.35186 0.75000 0.62447 1.00000
Cr4 Cr 0.35422 0.75000 0.10028 1.00000
P1 P 0.57782 0.75000 0.86314 1.00000
P2 P 0.58148 0.75000 0.33906 1.00000
P3 P 0.41852 0.25000 0.66094 1.00000
P4 P 0.42218 0.25000 0.13686 1.00000
C1 C 0.91256 0.25000 0.85502 1.00000
C2 C 0.94785 0.25000 0.37044 1.00000
C3 C 0.05215 0.75000 0.62956 1.00000
C4 C 0.08744 0.75000 0.14498 1.00000
O1 O 0.91107 0.75000 0.60794 1.00000
O2 O 0.95138 0.75000 0.16965 1.00000
O3 O 0.86022 0.25000 0.96890 1.00000
O4 O 0.86014 0.25000 0.46955 1.00000
O5 O 0.80884 0.25000 0.76514 1.00000
O6 O 0.88885 0.25000 0.25931 1.00000
O7 O 0.66483 0.94067 0.90807 1.00000
O8 O 0.66483 0.55933 0.90807 1.00000
O9 O 0.68027 0.93739 0.37146 1.00000
O10 O 0.68027 0.56261 0.37146 1.00000
O11 O 0.55978 0.75000 0.71635 1.00000
O12 O 0.56215 0.25000 0.58758 1.00000
O13 O 0.55021 0.75000 0.19200 1.00000
O14 O 0.58090 0.25000 0.08078 1.00000
O15 O 0.41910 0.75000 0.91922 1.00000
O16 O 0.44979 0.25000 0.80800 1.00000
O17 O 0.43785 0.75000 0.41242 1.00000
O18 O 0.44022 0.25000 0.28365 1.00000
O19 O 0.31973 0.43739 0.62854 1.00000
O20 O 0.31973 0.06261 0.62854 1.00000
O21 O 0.33517 0.44067 0.09193 1.00000
O22 O 0.33517 0.05933 0.09193 1.00000
O23 O 0.11115 0.75000 0.74069 1.00000
O24 O 0.19116 0.75000 0.23486 1.00000
O25 O 0.13986 0.75000 0.53045 1.00000
O26 O 0.13978 0.75000 0.03110 1.00000
O27 O 0.04862 0.25000 0.83035 1.00000
O28 O 0.08893 0.25000 0.39206 1.00000
