Ba6FeCo2As6(H2O5)6
Alexandria ALEXAlex-ID: agm006265261 · Space group: P-1 (#2)
Basic Information
Formula
Ba6FeCo2As6(H2O5)6
Alex-ID
agm006265261
Elements
6
Sites
57
Space group
P-1 (#2)
Crystal system
triclinic
Volume
739.92
ų
Cell a
5.8748
Å
Cell b
7.5872
Å
Cell c
16.7216
Å
α angle
88.52
°
β angle
95.10
°
γ angle
94.55
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6FeCo2As6(H2O5)6
Ba
6.00 · 10.5%
Fe
1.00 · 1.8%
Co
2.00 · 3.5%
As
6.00 · 10.5%
H
12.00 · 21.1%
O
30.00 · 52.6%
Energy & Stability
Energy above hull
0.0086
eV/atom
Formation energy
-2.0491
eV/atom
Corrected total energy
-366.5650
eV
Raw total energy
-339.0153
eV
Electronic Structure
Indirect band gap
2.6406
eV
Direct band gap
2.6726
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
AB2C6D6E12F30_0_spg2
Decomposition
Ba2FeAs2(H2O3)4 Ba5As3HO13 BaAsHO4 BaCo2(AsO4)2 H2O
Computed at
2025-03-05 00:08:07
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: agm006265261).
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 agm006265261
data_agm006265261
_cell_length_a 5.87480
_cell_length_b 7.58723
_cell_length_c 16.72157
_cell_angle_alpha 88.52163
_cell_angle_beta 95.10025
_cell_angle_gamma 94.54768
_cell_volume 739.91754
_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
Ba1 Ba 0.88940 0.99135 0.76713 1.00000
Ba2 Ba 0.22203 0.32532 0.43468 1.00000
Ba3 Ba 0.55369 0.65946 0.10115 1.00000
Ba4 Ba 0.44631 0.34054 0.89885 1.00000
Ba5 Ba 0.77797 0.67468 0.56532 1.00000
Ba6 Ba 0.11060 0.00865 0.23287 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.33363 0.33288 0.66655 1.00000
Co2 Co 0.66637 0.66712 0.33345 1.00000
As1 As 0.89346 0.45852 0.77661 1.00000
As2 As 0.22695 0.79240 0.44406 1.00000
As3 As 0.55922 0.12744 0.11160 1.00000
As4 As 0.44078 0.87256 0.88840 1.00000
As5 As 0.77305 0.20760 0.55594 1.00000
As6 As 0.10654 0.54148 0.22339 1.00000
H1 H 0.39290 0.67625 0.71172 1.00000
H2 H 0.72620 0.01079 0.37905 1.00000
H3 H 0.06441 0.34993 0.04538 1.00000
H4 H 0.93559 0.65007 0.95462 1.00000
H5 H 0.27380 0.98921 0.62095 1.00000
H6 H 0.60710 0.32375 0.28828 1.00000
H7 H 0.97554 0.35786 0.95063 1.00000
H8 H 0.30544 0.68412 0.61701 1.00000
H9 H 0.63836 0.01892 0.28445 1.00000
H10 H 0.36164 0.98108 0.71555 1.00000
H11 H 0.69456 0.31588 0.38299 1.00000
H12 H 0.02446 0.64214 0.04937 1.00000
O1 O 0.88845 0.49040 0.87879 1.00000
O2 O 0.22421 0.82284 0.54654 1.00000
O3 O 0.55603 0.15799 0.21399 1.00000
O4 O 0.44397 0.84201 0.78601 1.00000
O5 O 0.77579 0.17716 0.45346 1.00000
O6 O 0.11155 0.50960 0.12121 1.00000
O7 O 0.90433 0.65314 0.72415 1.00000
O8 O 0.23751 0.98735 0.39185 1.00000
O9 O 0.57150 0.32146 0.05877 1.00000
O10 O 0.42850 0.67854 0.94123 1.00000
O11 O 0.76249 0.01265 0.60815 1.00000
O12 O 0.09567 0.34686 0.27585 1.00000
O13 O 0.05691 0.28463 0.99403 1.00000
O14 O 0.38652 0.61049 0.66048 1.00000
O15 O 0.71990 0.94524 0.32775 1.00000
O16 O 0.28010 0.05476 0.67225 1.00000
O17 O 0.61348 0.38951 0.33952 1.00000
O18 O 0.94309 0.71537 0.00597 1.00000
O19 O 0.64945 0.31786 0.75141 1.00000
O20 O 0.98233 0.65257 0.41875 1.00000
O21 O 0.31497 0.98772 0.08593 1.00000
O22 O 0.68503 0.01228 0.91407 1.00000
O23 O 0.01767 0.34743 0.58125 1.00000
O24 O 0.35055 0.68214 0.24859 1.00000
O25 O 0.12941 0.33713 0.76566 1.00000
O26 O 0.46226 0.67093 0.43244 1.00000
O27 O 0.79271 0.00491 0.09973 1.00000
O28 O 0.20729 0.99509 0.90027 1.00000
O29 O 0.53774 0.32907 0.56756 1.00000
O30 O 0.87059 0.66287 0.23434 1.00000
