GdH6C2ClO7
Alexandria ALEXAlex-ID: agm005271609 · Space group: P2_1/c (#14)
Basic Information
Formula
GdH6C2ClO7
Alex-ID
agm005271609
Elements
5
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
760.98
ų
Cell a
5.8783
Å
Cell b
16.1414
Å
Cell c
8.8673
Å
α angle
90.00
°
β angle
115.25
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
GdH6C2ClO7
Gd
4.00 · 5.9%
H
24.00 · 35.3%
C
8.00 · 11.8%
Cl
4.00 · 5.9%
O
28.00 · 41.2%
Energy & Stability
Energy above hull
0.0175
eV/atom
Formation energy
-1.8121
eV/atom
Corrected total energy
-474.9367
eV
Raw total energy
-455.2726
eV
Electronic Structure
Indirect band gap
2.8313
eV
Direct band gap
2.8313
eV
DOS at Fermi level
0.0000
Total magnetisation
27.8660
μB
Additional Information
Prototype ID
ABC2D6E7_0_spg14
Decomposition
GdHCO4 GdH12(ClO2)3 H2O CO2 C
Computed at
2024-10-18 21:24:30
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: agm005271609).
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 agm005271609
data_agm005271609
_cell_length_a 5.87831
_cell_length_b 16.14135
_cell_length_c 8.86730
_cell_angle_alpha 90.00000
_cell_angle_beta 115.25013
_cell_angle_gamma 90.00000
_cell_volume 760.97584
_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
Gd1 Gd 0.19015 0.89497 0.66971 1.00000
Gd2 Gd 0.19015 0.60503 0.16971 1.00000
Gd3 Gd 0.80985 0.10503 0.33029 1.00000
Gd4 Gd 0.80985 0.39497 0.83029 1.00000
H1 H 0.16567 0.83154 0.99763 1.00000
H2 H 0.16567 0.66846 0.49763 1.00000
H3 H 0.83433 0.16846 0.00237 1.00000
H4 H 0.83433 0.33154 0.50237 1.00000
H5 H 0.89351 0.86908 0.88690 1.00000
H6 H 0.89351 0.63092 0.38690 1.00000
H7 H 0.10649 0.13092 0.11310 1.00000
H8 H 0.10649 0.36908 0.61310 1.00000
H9 H 0.74193 0.78191 0.45593 1.00000
H10 H 0.74193 0.71809 0.95593 1.00000
H11 H 0.25807 0.21809 0.54407 1.00000
H12 H 0.25807 0.28191 0.04407 1.00000
H13 H 0.75109 0.77604 0.63429 1.00000
H14 H 0.75109 0.72396 0.13429 1.00000
H15 H 0.24891 0.22396 0.36571 1.00000
H16 H 0.24891 0.27604 0.86571 1.00000
H17 H 0.17886 0.82401 0.33260 1.00000
H18 H 0.17886 0.67599 0.83260 1.00000
H19 H 0.82114 0.17599 0.66740 1.00000
H20 H 0.82114 0.32401 0.16740 1.00000
H21 H 0.96433 0.89306 0.29225 1.00000
H22 H 0.96433 0.60694 0.79225 1.00000
H23 H 0.03567 0.10694 0.70775 1.00000
H24 H 0.03567 0.39306 0.20775 1.00000
C1 C 0.40597 0.03647 0.96431 1.00000
C2 C 0.40597 0.46353 0.46431 1.00000
C3 C 0.59403 0.96353 0.03569 1.00000
C4 C 0.59403 0.53647 0.53569 1.00000
C5 C 0.60723 0.96985 0.54912 1.00000
C6 C 0.60723 0.53015 0.04912 1.00000
C7 C 0.39277 0.03015 0.45088 1.00000
C8 C 0.39277 0.46985 0.95088 1.00000
Cl1 Cl 0.42365 0.73600 0.71664 1.00000
Cl2 Cl 0.42365 0.76400 0.21664 1.00000
Cl3 Cl 0.57635 0.26400 0.28336 1.00000
Cl4 Cl 0.57635 0.23600 0.78336 1.00000
O1 O 0.23420 0.02677 0.81722 1.00000
O2 O 0.23420 0.47323 0.31722 1.00000
O3 O 0.76580 0.97323 0.18278 1.00000
O4 O 0.76580 0.52677 0.68278 1.00000
O5 O 0.43698 0.09890 0.05610 1.00000
O6 O 0.43698 0.40110 0.55610 1.00000
O7 O 0.56302 0.90110 0.94390 1.00000
O8 O 0.56302 0.59890 0.44390 1.00000
O9 O 0.57602 0.92077 0.64888 1.00000
O10 O 0.57602 0.57923 0.14888 1.00000
O11 O 0.42398 0.07923 0.35112 1.00000
O12 O 0.42398 0.42077 0.85112 1.00000
O13 O 0.80251 0.97482 0.52176 1.00000
O14 O 0.80251 0.52518 0.02176 1.00000
O15 O 0.19749 0.02518 0.47824 1.00000
O16 O 0.19749 0.47482 0.97824 1.00000
O17 O 0.06487 0.86378 0.89593 1.00000
O18 O 0.06487 0.63622 0.39593 1.00000
O19 O 0.93513 0.13622 0.10407 1.00000
O20 O 0.93513 0.36378 0.60407 1.00000
O21 O 0.85572 0.78822 0.57542 1.00000
O22 O 0.85572 0.71178 0.07542 1.00000
O23 O 0.14428 0.21178 0.42458 1.00000
O24 O 0.14428 0.28822 0.92458 1.00000
O25 O 0.08149 0.85530 0.38027 1.00000
O26 O 0.08149 0.64470 0.88027 1.00000
O27 O 0.91851 0.14470 0.61973 1.00000
O28 O 0.91851 0.35530 0.11973 1.00000
