Gd4BClO7
Alexandria ALEXAlex-ID: agm005282633 · Space group: P2_1/c (#14)
Basic Information
Formula
Gd4BClO7
Alex-ID
agm005282633
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
778.39
ų
Cell a
8.1765
Å
Cell b
8.8178
Å
Cell c
11.0705
Å
α angle
102.78
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Gd4BClO7
Gd
16.00 · 30.8%
B
4.00 · 7.7%
Cl
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.6630
eV/atom
Corrected total energy
-586.3269
eV
Raw total energy
-566.6628
eV
Electronic Structure
Indirect band gap
3.0833
eV
Direct band gap
3.0836
eV
DOS at Fermi level
0.0000
Total magnetisation
55.7533
μB
Additional Information
Prototype ID
ABC4D7_5_spg14
Decomposition
Gd4BClO7
Computed at
2022-12-16 05:42:49.218801
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: agm005282633).
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 agm005282633
data_agm005282633
_cell_length_a 8.17652
_cell_length_b 8.81776
_cell_length_c 11.07055
_cell_angle_alpha 102.78070
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 778.39491
_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 0.37419 0.98122 0.78053 1.00000
Gd2 Gd 0.12581 0.48122 0.28053 1.00000
Gd3 Gd 0.62581 0.01878 0.21947 1.00000
Gd4 Gd 0.87419 0.51878 0.71947 1.00000
Gd5 Gd 0.38210 0.66703 0.08944 1.00000
Gd6 Gd 0.11790 0.16703 0.58944 1.00000
Gd7 Gd 0.61790 0.33297 0.91056 1.00000
Gd8 Gd 0.88210 0.83297 0.41056 1.00000
Gd9 Gd 0.36263 0.84757 0.41993 1.00000
Gd10 Gd 0.13737 0.34757 0.91993 1.00000
Gd11 Gd 0.63737 0.15243 0.58007 1.00000
Gd12 Gd 0.86263 0.65243 0.08007 1.00000
Gd13 Gd 0.38494 0.53833 0.72055 1.00000
Gd14 Gd 0.11506 0.03833 0.22055 1.00000
Gd15 Gd 0.61506 0.46167 0.27945 1.00000
Gd16 Gd 0.88494 0.96167 0.77945 1.00000
B1 B 0.13018 0.71840 0.58699 1.00000
B2 B 0.36982 0.21840 0.08699 1.00000
B3 B 0.86982 0.28160 0.41301 1.00000
B4 B 0.63018 0.78160 0.91301 1.00000
Cl1 Cl 0.14510 0.84862 0.96960 1.00000
Cl2 Cl 0.35490 0.34862 0.46960 1.00000
Cl3 Cl 0.85490 0.15138 0.03040 1.00000
Cl4 Cl 0.64510 0.65138 0.53040 1.00000
O1 O 0.37729 0.05468 0.59725 1.00000
O2 O 0.12271 0.55468 0.09725 1.00000
O3 O 0.62271 0.94532 0.40275 1.00000
O4 O 0.87729 0.44532 0.90275 1.00000
O5 O 0.36376 0.91535 0.22564 1.00000
O6 O 0.13624 0.41535 0.72564 1.00000
O7 O 0.63624 0.08465 0.77436 1.00000
O8 O 0.86376 0.58465 0.27436 1.00000
O9 O 0.38288 0.60297 0.28116 1.00000
O10 O 0.11712 0.10297 0.78116 1.00000
O11 O 0.61712 0.39703 0.71884 1.00000
O12 O 0.88288 0.89703 0.21884 1.00000
O13 O 0.37754 0.47869 0.90725 1.00000
O14 O 0.12246 0.97869 0.40725 1.00000
O15 O 0.62246 0.52131 0.09275 1.00000
O16 O 0.87754 0.02131 0.59275 1.00000
O17 O 0.11399 0.68278 0.45907 1.00000
O18 O 0.38601 0.18278 0.95907 1.00000
O19 O 0.88601 0.31722 0.54093 1.00000
O20 O 0.61399 0.81722 0.04093 1.00000
O21 O 0.99431 0.73063 0.66206 1.00000
O22 O 0.50569 0.23063 0.16206 1.00000
O23 O 0.00569 0.26937 0.33794 1.00000
O24 O 0.49431 0.76937 0.83794 1.00000
O25 O 0.28467 0.74932 0.63695 1.00000
O26 O 0.21533 0.24932 0.13695 1.00000
O27 O 0.71533 0.25068 0.36305 1.00000
O28 O 0.78467 0.75068 0.86305 1.00000
