Sr3Fe2Cl2O5
Alexandria ALEXAlex-ID: agm016048670 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Sr3Fe2Cl2O5
Alex-ID
agm016048670
Elements
4
Sites
48
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
929.58
ų
Cell a
9.7586
Å
Cell b
9.7391
Å
Cell c
9.7810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr3Fe2Cl2O5
Sr
12.00 · 25.0%
Fe
8.00 · 16.7%
Cl
8.00 · 16.7%
O
20.00 · 41.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.5949
eV/atom
Corrected total energy
-321.7270
eV
Raw total energy
-285.8172
eV
Electronic Structure
Indirect band gap
2.4209
eV
Direct band gap
2.4476
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB
Additional Information
Prototype ID
A2B2C3D5_2_spg19
Decomposition
Sr3Fe2Cl2O5
Computed at
2024-12-28 23:54:15
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: agm016048670).
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 agm016048670
data_agm016048670
_cell_length_a 9.75857
_cell_length_b 9.73909
_cell_length_c 9.78099
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 929.58152
_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 0.16679 0.49506 0.30050 1.00000
Sr2 Sr 0.33321 0.50494 0.80050 1.00000
Sr3 Sr 0.66679 0.00494 0.69950 1.00000
Sr4 Sr 0.83321 0.99506 0.19950 1.00000
Sr5 Sr 0.75849 0.66704 0.47098 1.00000
Sr6 Sr 0.74151 0.33296 0.97098 1.00000
Sr7 Sr 0.02431 0.23659 0.66446 1.00000
Sr8 Sr 0.47569 0.76341 0.16446 1.00000
Sr9 Sr 0.25849 0.83296 0.52902 1.00000
Sr10 Sr 0.24151 0.16704 0.02902 1.00000
Sr11 Sr 0.52431 0.26341 0.33554 1.00000
Sr12 Sr 0.97569 0.73659 0.83554 1.00000
Fe1 Fe 0.85221 0.35671 0.33974 1.00000
Fe2 Fe 0.64779 0.64329 0.83974 1.00000
Fe3 Fe 0.65286 0.34605 0.64067 1.00000
Fe4 Fe 0.84714 0.65395 0.14067 1.00000
Fe5 Fe 0.35221 0.14329 0.66026 1.00000
Fe6 Fe 0.14779 0.85671 0.16026 1.00000
Fe7 Fe 0.15286 0.15395 0.35933 1.00000
Fe8 Fe 0.34714 0.84605 0.85933 1.00000
Cl1 Cl 0.47023 0.45236 0.10092 1.00000
Cl2 Cl 0.02977 0.54764 0.60092 1.00000
Cl3 Cl 0.58865 0.06010 0.00485 1.00000
Cl4 Cl 0.91135 0.93990 0.50485 1.00000
Cl5 Cl 0.41135 0.56010 0.49515 1.00000
Cl6 Cl 0.08865 0.43990 0.99515 1.00000
Cl7 Cl 0.52977 0.95236 0.39908 1.00000
Cl8 Cl 0.97023 0.04764 0.89908 1.00000
O1 O 0.41316 0.96591 0.72052 1.00000
O2 O 0.08684 0.03409 0.22052 1.00000
O3 O 0.73841 0.75607 0.71577 1.00000
O4 O 0.76159 0.24393 0.21577 1.00000
O5 O 0.26159 0.25607 0.78423 1.00000
O6 O 0.23841 0.74393 0.28423 1.00000
O7 O 0.58684 0.46591 0.77948 1.00000
O8 O 0.91316 0.53409 0.27948 1.00000
O9 O 0.71832 0.75975 0.23333 1.00000
O10 O 0.78168 0.24025 0.73333 1.00000
O11 O 0.51767 0.21489 0.58628 1.00000
O12 O 0.98233 0.78511 0.08628 1.00000
O13 O 0.01767 0.28511 0.41372 1.00000
O14 O 0.48233 0.71489 0.91372 1.00000
O15 O 0.21173 0.08665 0.53352 1.00000
O16 O 0.28827 0.91335 0.03352 1.00000
O17 O 0.71173 0.41335 0.46648 1.00000
O18 O 0.78827 0.58665 0.96648 1.00000
O19 O 0.28168 0.25975 0.26667 1.00000
O20 O 0.21832 0.74025 0.76667 1.00000
