Sr10CrFe4(WO6)5
Alexandria ALEXAlex-ID: agm011082014 · Space group: I4/m (#87)
Basic Information
Formula
Sr10CrFe4(WO6)5
Alex-ID
agm011082014
Elements
5
Sites
50
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
655.57
ų
Cell a
9.8318
Å
Cell b
9.8318
Å
Cell c
9.8318
Å
α angle
100.06
°
β angle
100.06
°
γ angle
130.60
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr10CrFe4(WO6)5
Sr
10.00 · 20.0%
Cr
1.00 · 2.0%
Fe
4.00 · 8.0%
W
5.00 · 10.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
1.0536
eV/atom
Formation energy
-2.6907
eV/atom
Corrected total energy
-408.4158
eV
Raw total energy
-352.6471
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5931
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
AB4C5D10E30_0_spg2
Decomposition
Sr2FeWO6 Sr8CrFe3(WO6)4
Computed at
2024-07-30 03:02:14.170795
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: agm011082014).
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 agm011082014
data_agm011082014
_cell_length_a 9.83175
_cell_length_b 9.83175
_cell_length_c 9.83175
_cell_angle_alpha 100.05646
_cell_angle_beta 100.05646
_cell_angle_gamma 130.59915
_cell_volume 655.57498
_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
Sr1 Sr 0.75000 0.25000 0.50000 1.00000
Sr2 Sr 0.14687 0.44519 0.09609 1.00000
Sr3 Sr 0.55481 0.65090 0.70169 1.00000
Sr4 Sr 0.94922 0.85313 0.29831 1.00000
Sr5 Sr 0.34910 0.05078 0.90391 1.00000
Sr6 Sr 0.44519 0.34910 0.29831 1.00000
Sr7 Sr 0.85313 0.55481 0.90391 1.00000
Sr8 Sr 0.25000 0.75000 0.50000 1.00000
Sr9 Sr 0.65090 0.94922 0.09609 1.00000
Sr10 Sr 0.05078 0.14687 0.70169 1.00000
Cr1 Cr 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.90060 0.70019 0.60079 1.00000
Fe2 Fe 0.29981 0.90060 0.20041 1.00000
Fe3 Fe 0.70019 0.09940 0.79959 1.00000
Fe4 Fe 0.09940 0.29981 0.39921 1.00000
W1 W 0.40320 0.20057 0.60377 1.00000
W2 W 0.79943 0.40320 0.20262 1.00000
W3 W 0.20057 0.59680 0.79738 1.00000
W4 W 0.59680 0.79943 0.39623 1.00000
W5 W 0.00000 0.00000 0.00000 1.00000
O1 O 0.56043 0.16729 0.20174 1.00000
O2 O 0.96555 0.35869 0.79826 1.00000
O3 O 0.35869 0.56043 0.39314 1.00000
O4 O 0.74830 0.74830 0.00000 1.00000
O5 O 0.16729 0.96555 0.60686 1.00000
O6 O 0.64131 0.43957 0.60686 1.00000
O7 O 0.03445 0.64131 0.20174 1.00000
O8 O 0.43957 0.83271 0.79826 1.00000
O9 O 0.83271 0.03445 0.39314 1.00000
O10 O 0.25170 0.25170 0.00000 1.00000
O11 O 0.97939 0.84357 0.82296 1.00000
O12 O 0.38533 0.04929 0.43462 1.00000
O13 O 0.77868 0.25147 0.03016 1.00000
O14 O 0.18224 0.44219 0.62443 1.00000
O15 O 0.57444 0.64275 0.21719 1.00000
O16 O 0.02061 0.15643 0.17704 1.00000
O17 O 0.42556 0.35725 0.78281 1.00000
O18 O 0.81776 0.55781 0.37557 1.00000
O19 O 0.22132 0.74853 0.96984 1.00000
O20 O 0.61467 0.95071 0.56538 1.00000
O21 O 0.84357 0.02061 0.86418 1.00000
O22 O 0.25147 0.22132 0.47279 1.00000
O23 O 0.64275 0.42556 0.06831 1.00000
O24 O 0.04929 0.61467 0.66397 1.00000
O25 O 0.44219 0.81776 0.25994 1.00000
O26 O 0.15643 0.97939 0.13582 1.00000
O27 O 0.55781 0.18224 0.74006 1.00000
O28 O 0.95071 0.38533 0.33603 1.00000
O29 O 0.35725 0.57444 0.93169 1.00000
O30 O 0.74853 0.77868 0.52721 1.00000
