Sr4TaFeO8
Alexandria ALEXAlex-ID: agm061121237 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr4TaFeO8
Alex-ID
agm061121237
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
863.73
ų
Cell a
5.8756
Å
Cell b
7.3244
Å
Cell c
20.2490
Å
α angle
82.38
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr4TaFeO8
Sr
16.00 · 28.6%
Ta
4.00 · 7.1%
Fe
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0008
eV/atom
Formation energy
-3.0947
eV/atom
Corrected total energy
-440.2592
eV
Raw total energy
-406.8540
eV
Electronic Structure
Indirect band gap
3.0644
eV
Direct band gap
3.0644
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9703
μB
Additional Information
Prototype ID
ABC4D8_29_spg14
Decomposition
Sr2TaFeO6 SrO
Computed at
2024-09-23 06:54:28.903020
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: agm061121237).
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 agm061121237
data_agm061121237
_cell_length_a 5.87562
_cell_length_b 7.32444
_cell_length_c 20.24896
_cell_angle_alpha 82.37727
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 863.72630
_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 0.24979 0.50080 0.63587 1.00000
Sr2 Sr 0.77756 0.28821 0.54800 1.00000
Sr3 Sr 0.75360 0.97439 0.89806 1.00000
Sr4 Sr 0.27756 0.71179 0.95200 1.00000
Sr5 Sr 0.74979 0.49920 0.86413 1.00000
Sr6 Sr 0.20959 0.12991 0.28817 1.00000
Sr7 Sr 0.72244 0.28821 0.04800 1.00000
Sr8 Sr 0.29041 0.12991 0.78817 1.00000
Sr9 Sr 0.25021 0.50080 0.13587 1.00000
Sr10 Sr 0.24640 0.02561 0.10194 1.00000
Sr11 Sr 0.75021 0.49920 0.36413 1.00000
Sr12 Sr 0.74640 0.97439 0.39806 1.00000
Sr13 Sr 0.22244 0.71179 0.45200 1.00000
Sr14 Sr 0.70959 0.87009 0.21183 1.00000
Sr15 Sr 0.25360 0.02561 0.60194 1.00000
Sr16 Sr 0.79041 0.87009 0.71183 1.00000
Ta1 Ta 0.76021 0.34286 0.71191 1.00000
Ta2 Ta 0.73979 0.34286 0.21191 1.00000
Ta3 Ta 0.23979 0.65714 0.28809 1.00000
Ta4 Ta 0.26021 0.65714 0.78809 1.00000
Fe1 Fe 0.28311 0.26209 0.44346 1.00000
Fe2 Fe 0.21689 0.26209 0.94346 1.00000
Fe3 Fe 0.78311 0.73791 0.05654 1.00000
Fe4 Fe 0.71689 0.73791 0.55654 1.00000
O1 O 0.33939 0.04837 0.91617 1.00000
O2 O 0.10430 0.75464 0.05650 1.00000
O3 O 0.01501 0.49449 0.24331 1.00000
O4 O 0.22143 0.81808 0.70538 1.00000
O5 O 0.51501 0.50551 0.25669 1.00000
O6 O 0.83939 0.95163 0.58383 1.00000
O7 O 0.03711 0.78840 0.83659 1.00000
O8 O 0.53711 0.21160 0.66341 1.00000
O9 O 0.19720 0.33282 0.52746 1.00000
O10 O 0.70480 0.53940 0.12727 1.00000
O11 O 0.98520 0.79569 0.31663 1.00000
O12 O 0.60430 0.24536 0.44350 1.00000
O13 O 0.46289 0.78840 0.33659 1.00000
O14 O 0.77857 0.18192 0.29462 1.00000
O15 O 0.98499 0.50551 0.75669 1.00000
O16 O 0.30280 0.33282 0.02746 1.00000
O17 O 0.16061 0.04837 0.41617 1.00000
O18 O 0.51480 0.79569 0.81663 1.00000
O19 O 0.89570 0.24536 0.94350 1.00000
O20 O 0.20480 0.46060 0.37273 1.00000
O21 O 0.29520 0.46060 0.87273 1.00000
O22 O 0.48520 0.20431 0.18337 1.00000
O23 O 0.66061 0.95163 0.08383 1.00000
O24 O 0.39570 0.75464 0.55650 1.00000
O25 O 0.48499 0.49449 0.74331 1.00000
O26 O 0.69720 0.66718 0.97254 1.00000
O27 O 0.80280 0.66718 0.47254 1.00000
O28 O 0.96289 0.21160 0.16341 1.00000
O29 O 0.01480 0.20431 0.68337 1.00000
O30 O 0.72143 0.18192 0.79462 1.00000
O31 O 0.79520 0.53940 0.62727 1.00000
O32 O 0.27857 0.81808 0.20538 1.00000
