CsDy(BH4)4
Alexandria ALEXAlex-ID: agm006754871 · Space group: I4_1/a (#88)
Basic Information
Formula
CsDy(BH4)4
Alex-ID
agm006754871
Elements
4
Sites
44
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
532.71
ų
Cell a
10.7378
Å
Cell b
10.7378
Å
Cell c
10.7378
Å
α angle
138.75
°
β angle
138.75
°
γ angle
59.75
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsDy(BH4)4
Cs
2.00 · 4.5%
Dy
2.00 · 4.5%
B
8.00 · 18.2%
H
32.00 · 72.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4379
eV/atom
Corrected total energy
-187.2783
eV
Raw total energy
-187.2783
eV
Electronic Structure
Indirect band gap
6.1949
eV
Direct band gap
6.2278
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D16_6_spg88
Decomposition
CsDy(BH4)4
Computed at
2024-08-25 00:11:17.203102
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: agm006754871).
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 agm006754871
data_agm006754871
_cell_length_a 10.73778
_cell_length_b 10.73778
_cell_length_c 10.73778
_cell_angle_alpha 138.75440
_cell_angle_beta 138.75440
_cell_angle_gamma 59.74954
_cell_volume 532.71394
_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 0.50000 0.50000 0.00000 1.00000
Cs2 Cs 0.25000 0.75000 0.50000 1.00000
Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Dy2 Dy 0.75000 0.25000 0.50000 1.00000
B1 B 0.95583 0.82108 0.63420 1.00000
B2 B 0.18688 0.32163 0.36580 1.00000
B3 B 0.56312 0.92837 0.13420 1.00000
B4 B 0.79417 0.42892 0.86580 1.00000
B5 B 0.67837 0.04417 0.86525 1.00000
B6 B 0.17892 0.81312 0.13475 1.00000
B7 B 0.57108 0.43688 0.36525 1.00000
B8 B 0.07163 0.20583 0.63475 1.00000
H1 H 0.88310 0.97046 0.68962 1.00000
H2 H 0.28084 0.19348 0.31038 1.00000
H3 H 0.46916 0.05652 0.18962 1.00000
H4 H 0.86690 0.27954 0.81038 1.00000
H5 H 0.80652 0.11690 0.08736 1.00000
H6 H 0.02954 0.71916 0.91264 1.00000
H7 H 0.72046 0.53084 0.58736 1.00000
H8 H 0.94348 0.13310 0.41264 1.00000
H9 H 0.12711 0.86564 0.82154 1.00000
H10 H 0.04409 0.30557 0.17846 1.00000
H11 H 0.70591 0.94443 0.32154 1.00000
H12 H 0.62289 0.38436 0.67846 1.00000
H13 H 0.69443 0.87289 0.73853 1.00000
H14 H 0.13436 0.95591 0.26147 1.00000
H15 H 0.61564 0.29409 0.23853 1.00000
H16 H 0.05557 0.37711 0.76147 1.00000
H17 H 0.88327 0.72444 0.59576 1.00000
H18 H 0.12868 0.28751 0.40424 1.00000
H19 H 0.62132 0.96249 0.09576 1.00000
H20 H 0.86673 0.52556 0.90424 1.00000
H21 H 0.71249 0.11673 0.84117 1.00000
H22 H 0.27556 0.87132 0.15883 1.00000
H23 H 0.47444 0.37868 0.34117 1.00000
H24 H 0.03751 0.13327 0.65883 1.00000
H25 H 0.93190 0.73538 0.45485 1.00000
H26 H 0.28053 0.47705 0.54515 1.00000
H27 H 0.46947 0.77295 0.95485 1.00000
H28 H 0.81810 0.51462 0.04515 1.00000
H29 H 0.52295 0.06810 0.80348 1.00000
H30 H 0.26462 0.71947 0.19652 1.00000
H31 H 0.48538 0.53053 0.30348 1.00000
H32 H 0.22705 0.18190 0.69652 1.00000
