CsY(BH4)4
Alexandria ALEXAlex-ID: agm006754076 · Space group: Pnma (#62)
Basic Information
Formula
CsY(BH4)4
Alex-ID
agm006754076
Elements
4
Sites
88
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,122.59
ų
Cell a
8.5889
Å
Cell b
9.8576
Å
Cell c
13.2590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsY(BH4)4
Cs
4.00 · 4.5%
Y
4.00 · 4.5%
B
16.00 · 18.2%
H
64.00 · 72.7%
Energy & Stability
Energy above hull
0.0044
eV/atom
Formation energy
-0.4313
eV/atom
Corrected total energy
-381.4103
eV
Raw total energy
-381.4102
eV
Electronic Structure
Indirect band gap
5.9890
eV
Direct band gap
5.9890
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D16_5_spg62
Decomposition
CsY(BH4)4
Computed at
2024-10-13 00:06:01.028994
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: agm006754076).
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 agm006754076
data_agm006754076
_cell_length_a 8.58890
_cell_length_b 9.85764
_cell_length_c 13.25895
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1122.58700
_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 0.25000 0.13836 0.62092 1.00000
Cs2 Cs 0.75000 0.63836 0.87908 1.00000
Cs3 Cs 0.25000 0.36164 0.12092 1.00000
Cs4 Cs 0.75000 0.86164 0.37908 1.00000
Y1 Y 0.25000 0.67273 0.55633 1.00000
Y2 Y 0.75000 0.17273 0.94367 1.00000
Y3 Y 0.25000 0.82727 0.05633 1.00000
Y4 Y 0.75000 0.32727 0.44367 1.00000
B1 B 0.25000 0.48641 0.68107 1.00000
B2 B 0.75000 0.98641 0.81893 1.00000
B3 B 0.25000 0.01359 0.18107 1.00000
B4 B 0.75000 0.51359 0.31893 1.00000
B5 B 0.25000 0.91993 0.88390 1.00000
B6 B 0.75000 0.41993 0.61610 1.00000
B7 B 0.25000 0.58007 0.38390 1.00000
B8 B 0.75000 0.08007 0.11610 1.00000
B9 B 0.01874 0.82105 0.57847 1.00000
B10 B 0.98126 0.32105 0.92153 1.00000
B11 B 0.48126 0.67895 0.07847 1.00000
B12 B 0.51874 0.17895 0.42153 1.00000
B13 B 0.98126 0.17895 0.42153 1.00000
B14 B 0.01874 0.67895 0.07847 1.00000
B15 B 0.51874 0.32105 0.92153 1.00000
B16 B 0.48126 0.82105 0.57847 1.00000
H1 H 0.98005 0.70241 0.55991 1.00000
H2 H 0.01995 0.20241 0.94009 1.00000
H3 H 0.51995 0.79759 0.05991 1.00000
H4 H 0.48005 0.29759 0.44009 1.00000
H5 H 0.01995 0.29759 0.44009 1.00000
H6 H 0.98005 0.79759 0.05991 1.00000
H7 H 0.48005 0.20241 0.94009 1.00000
H8 H 0.51995 0.70241 0.55991 1.00000
H9 H 0.10065 0.81776 0.65550 1.00000
H10 H 0.89935 0.31776 0.84450 1.00000
H11 H 0.39935 0.68224 0.15550 1.00000
H12 H 0.60065 0.18224 0.34450 1.00000
H13 H 0.89935 0.18224 0.34450 1.00000
H14 H 0.10065 0.68224 0.15550 1.00000
H15 H 0.60065 0.31776 0.84450 1.00000
H16 H 0.39935 0.81776 0.65550 1.00000
H17 H 0.25000 0.39716 0.74278 1.00000
H18 H 0.75000 0.89716 0.75722 1.00000
H19 H 0.25000 0.10284 0.24278 1.00000
H20 H 0.75000 0.60284 0.25722 1.00000
H21 H 0.36584 0.48140 0.62474 1.00000
H22 H 0.63416 0.98140 0.87526 1.00000
H23 H 0.13416 0.01860 0.12474 1.00000
H24 H 0.86584 0.51860 0.37526 1.00000
H25 H 0.63416 0.51860 0.37526 1.00000
H26 H 0.36584 0.01860 0.12474 1.00000
H27 H 0.86584 0.98140 0.87526 1.00000
H28 H 0.13416 0.48140 0.62474 1.00000
H29 H 0.25000 0.59931 0.72216 1.00000
H30 H 0.75000 0.09931 0.77784 1.00000
H31 H 0.25000 0.90069 0.22216 1.00000
H32 H 0.75000 0.40069 0.27784 1.00000
H33 H 0.36550 0.95749 0.93315 1.00000
H34 H 0.63450 0.45749 0.56685 1.00000
H35 H 0.13450 0.54251 0.43315 1.00000
H36 H 0.86550 0.04251 0.06685 1.00000
H37 H 0.63450 0.04251 0.06685 1.00000
H38 H 0.36550 0.54251 0.43315 1.00000
H39 H 0.86550 0.45749 0.56685 1.00000
H40 H 0.13450 0.95749 0.93315 1.00000
H41 H 0.90794 0.89412 0.58984 1.00000
H42 H 0.09206 0.39412 0.91016 1.00000
H43 H 0.59206 0.60588 0.08984 1.00000
H44 H 0.40794 0.10588 0.41016 1.00000
H45 H 0.09206 0.10588 0.41016 1.00000
H46 H 0.90794 0.60588 0.08984 1.00000
H47 H 0.40794 0.39412 0.91016 1.00000
H48 H 0.59206 0.89412 0.58984 1.00000
H49 H 0.25000 0.79422 0.88300 1.00000
H50 H 0.75000 0.29422 0.61700 1.00000
H51 H 0.25000 0.70578 0.38300 1.00000
H52 H 0.75000 0.20578 0.11700 1.00000
H53 H 0.25000 0.96620 0.80019 1.00000
H54 H 0.75000 0.46620 0.69981 1.00000
H55 H 0.25000 0.53380 0.30019 1.00000
H56 H 0.75000 0.03380 0.19981 1.00000
H57 H 0.10298 0.85983 0.50786 1.00000
H58 H 0.89702 0.35983 0.99214 1.00000
H59 H 0.39702 0.64017 0.00786 1.00000
H60 H 0.60298 0.14017 0.49214 1.00000
H61 H 0.89702 0.14017 0.49214 1.00000
H62 H 0.10298 0.64017 0.00786 1.00000
H63 H 0.60298 0.35983 0.99214 1.00000
H64 H 0.39702 0.85983 0.50786 1.00000
