Na5CaFe5Co(GeO3)12
Alexandria ALEXAlex-ID: agm010346572 · Space group: C2 (#5)
Basic Information
Formula
Na5CaFe5Co(GeO3)12
Alex-ID
agm010346572
Elements
6
Sites
60
Space group
C2 (#5)
Crystal system
monoclinic
Volume
733.55
ų
Cell a
6.8006
Å
Cell b
6.8006
Å
Cell c
16.7094
Å
α angle
77.35
°
β angle
102.65
°
γ angle
96.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5CaFe5Co(GeO3)12
Na
5.00 · 8.3%
Ca
1.00 · 1.7%
Fe
5.00 · 8.3%
Co
1.00 · 1.7%
Ge
12.00 · 20.0%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0058
eV/atom
Formation energy
-2.1292
eV/atom
Corrected total energy
-419.6877
eV
Raw total energy
-378.8663
eV
Electronic Structure
Indirect band gap
1.7050
eV
Direct band gap
1.7062
eV
DOS at Fermi level
0.0000
Total magnetisation
28.0004
μB
Additional Information
Prototype ID
ABC5D5E12F36_0_spg5
Decomposition
Co2GeO4 Ca2Ge7O16 Na4Ge9O20 NaFe(GeO3)2 Ca3Fe2(GeO4)3
Computed at
2024-12-31 22:42:34
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: agm010346572).
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 agm010346572
data_agm010346572
_cell_length_a 6.80065
_cell_length_b 6.80065
_cell_length_c 16.70943
_cell_angle_alpha 77.35224
_cell_angle_beta 102.64776
_cell_angle_gamma 96.97588
_cell_volume 733.54539
_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 0.69870 0.69774 0.16491 1.00000
Na2 Na 0.30515 0.30047 0.33302 1.00000
Na3 Na 0.69691 0.69691 0.50000 1.00000
Na4 Na 0.30047 0.30515 0.66698 1.00000
Na5 Na 0.69774 0.69870 0.83509 1.00000
Ca1 Ca 0.30635 0.30635 0.00000 1.00000
Fe1 Fe 0.09366 0.09024 0.16727 1.00000
Fe2 Fe 0.90456 0.90191 0.33410 1.00000
Fe3 Fe 0.09694 0.09694 0.50000 1.00000
Fe4 Fe 0.90191 0.90456 0.66590 1.00000
Fe5 Fe 0.09024 0.09366 0.83273 1.00000
Co1 Co 0.90071 0.90071 0.00000 1.00000
Ge1 Ge 0.62313 0.19304 0.17497 1.00000
Ge2 Ge 0.18952 0.61385 0.16011 1.00000
Ge3 Ge 0.80955 0.38029 0.34179 1.00000
Ge4 Ge 0.38327 0.80406 0.32534 1.00000
Ge5 Ge 0.61856 0.19262 0.50816 1.00000
Ge6 Ge 0.19262 0.61856 0.49184 1.00000
Ge7 Ge 0.80406 0.38327 0.67466 1.00000
Ge8 Ge 0.38029 0.80955 0.65821 1.00000
Ge9 Ge 0.61385 0.18952 0.83989 1.00000
Ge10 Ge 0.19304 0.62313 0.82503 1.00000
Ge11 Ge 0.81191 0.38226 0.00582 1.00000
Ge12 Ge 0.38226 0.81191 0.99418 1.00000
O1 O 0.33359 0.61402 0.08182 1.00000
O2 O 0.37127 0.10289 0.14310 1.00000
O3 O 0.81331 0.02132 0.20767 1.00000
O4 O 0.02628 0.80977 0.13140 1.00000
O5 O 0.08971 0.36567 0.18910 1.00000
O6 O 0.63250 0.35138 0.24724 1.00000
O7 O 0.37931 0.65149 0.25087 1.00000
O8 O 0.91505 0.62714 0.31739 1.00000
O9 O 0.97745 0.18507 0.37366 1.00000
O10 O 0.18985 0.97405 0.29325 1.00000
O11 O 0.62957 0.91121 0.35133 1.00000
O12 O 0.64830 0.36875 0.41369 1.00000
O13 O 0.35226 0.62743 0.41946 1.00000
O14 O 0.37179 0.08698 0.48286 1.00000
O15 O 0.81345 0.02438 0.53983 1.00000
O16 O 0.02438 0.81345 0.46017 1.00000
O17 O 0.08698 0.37179 0.51714 1.00000
O18 O 0.62743 0.35226 0.58054 1.00000
O19 O 0.36875 0.64830 0.58631 1.00000
O20 O 0.91121 0.62957 0.64867 1.00000
O21 O 0.97405 0.18985 0.70675 1.00000
O22 O 0.18507 0.97745 0.62634 1.00000
O23 O 0.62714 0.91505 0.68261 1.00000
O24 O 0.65149 0.37931 0.74913 1.00000
O25 O 0.35138 0.63250 0.75276 1.00000
O26 O 0.36567 0.08971 0.81090 1.00000
O27 O 0.80977 0.02628 0.86860 1.00000
O28 O 0.02132 0.81331 0.79233 1.00000
O29 O 0.10289 0.37127 0.85690 1.00000
O30 O 0.61402 0.33359 0.91818 1.00000
O31 O 0.37038 0.65163 0.92028 1.00000
O32 O 0.91369 0.62379 0.97402 1.00000
O33 O 0.98731 0.19421 0.04134 1.00000
O34 O 0.19421 0.98731 0.95866 1.00000
O35 O 0.62379 0.91369 0.02598 1.00000
O36 O 0.65163 0.37038 0.07972 1.00000
