CsGa2FeAs3(H2O7)2
Alexandria ALEXAlex-ID: agm006288371 · Space group: C2/c (#15)
Basic Information
Formula
CsGa2FeAs3(H2O7)2
Alex-ID
agm006288371
Elements
6
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
659.88
ų
Cell a
8.7641
Å
Cell b
8.7641
Å
Cell c
9.3766
Å
α angle
75.34
°
β angle
75.34
°
γ angle
75.21
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsGa2FeAs3(H2O7)2
Cs
2.00 · 4.0%
Ga
4.00 · 8.0%
Fe
2.00 · 4.0%
As
6.00 · 12.0%
H
8.00 · 16.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.8263
eV/atom
Corrected total energy
-314.7046
eV
Raw total energy
-289.5744
eV
Electronic Structure
Indirect band gap
1.7524
eV
Direct band gap
1.7524
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
ABC2D3E4F14_0_spg15
Decomposition
CsGa2FeAs3(H2O7)2
Computed at
2024-08-25 00:11:34.290638
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: agm006288371).
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 agm006288371
data_agm006288371
_cell_length_a 8.76409
_cell_length_b 8.76409
_cell_length_c 9.37658
_cell_angle_alpha 75.34125
_cell_angle_beta 75.34125
_cell_angle_gamma 75.21469
_cell_volume 659.87723
_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
Cs1 Cs 0.63691 0.36309 0.75000 1.00000
Cs2 Cs 0.36309 0.63691 0.25000 1.00000
Ga1 Ga 0.75605 0.90338 0.07343 1.00000
Ga2 Ga 0.09662 0.24395 0.42657 1.00000
Ga3 Ga 0.24395 0.09662 0.92657 1.00000
Ga4 Ga 0.90338 0.75605 0.57343 1.00000
Fe1 Fe 0.71663 0.28337 0.25000 1.00000
Fe2 Fe 0.28337 0.71663 0.75000 1.00000
As1 As 0.84394 0.58409 0.32602 1.00000
As2 As 0.41591 0.15606 0.17398 1.00000
As3 As 0.15606 0.41591 0.67398 1.00000
As4 As 0.58409 0.84394 0.82602 1.00000
As5 As 0.00295 0.99705 0.75000 1.00000
As6 As 0.99705 0.00295 0.25000 1.00000
H1 H 0.78685 0.53027 0.00032 1.00000
H2 H 0.46973 0.21315 0.49968 1.00000
H3 H 0.21315 0.46973 0.99968 1.00000
H4 H 0.53027 0.78685 0.50032 1.00000
H5 H 0.92058 0.37631 0.96043 1.00000
H6 H 0.62369 0.07942 0.53957 1.00000
H7 H 0.07942 0.62369 0.03957 1.00000
H8 H 0.37631 0.92058 0.46043 1.00000
O1 O 0.69399 0.76565 0.96629 1.00000
O2 O 0.23435 0.30601 0.53371 1.00000
O3 O 0.30601 0.23435 0.03371 1.00000
O4 O 0.76565 0.69399 0.46629 1.00000
O5 O 0.89492 0.71412 0.15453 1.00000
O6 O 0.28588 0.10508 0.34547 1.00000
O7 O 0.10508 0.28588 0.84547 1.00000
O8 O 0.71412 0.89492 0.65453 1.00000
O9 O 0.53614 0.96861 0.15885 1.00000
O10 O 0.03139 0.46386 0.34115 1.00000
O11 O 0.46386 0.03139 0.84115 1.00000
O12 O 0.96861 0.53614 0.65885 1.00000
O13 O 0.84245 0.03791 0.89363 1.00000
O14 O 0.96209 0.15755 0.60637 1.00000
O15 O 0.15755 0.96209 0.10637 1.00000
O16 O 0.03791 0.84245 0.39363 1.00000
O17 O 0.81404 0.03237 0.19857 1.00000
O18 O 0.96763 0.18596 0.30143 1.00000
O19 O 0.18596 0.96763 0.80143 1.00000
O20 O 0.03237 0.81404 0.69857 1.00000
O21 O 0.51393 0.30053 0.17083 1.00000
O22 O 0.69947 0.48607 0.32917 1.00000
O23 O 0.48607 0.69947 0.82917 1.00000
O24 O 0.30053 0.51393 0.67083 1.00000
O25 O 0.81348 0.41148 0.02229 1.00000
O26 O 0.58852 0.18652 0.47771 1.00000
O27 O 0.18652 0.58852 0.97771 1.00000
O28 O 0.41148 0.81348 0.52229 1.00000
