CsHo(BH4)4
Alexandria ALEXAlex-ID: agm006754152 · Space group: Pnma (#62)
Basic Information
Formula
CsHo(BH4)4
Alex-ID
agm006754152
Elements
4
Sites
88
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,113.87
ų
Cell a
8.5913
Å
Cell b
9.8389
Å
Cell c
13.1774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsHo(BH4)4
Cs
4.00 · 4.5%
Ho
4.00 · 4.5%
B
16.00 · 18.2%
H
64.00 · 72.7%
Energy & Stability
Energy above hull
0.0041
eV/atom
Formation energy
-0.4340
eV/atom
Corrected total energy
-374.1162
eV
Raw total energy
-374.1162
eV
Electronic Structure
Indirect band gap
6.1671
eV
Direct band gap
6.1671
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D16_5_spg62
Decomposition
CsHo(BH4)4
Computed at
2024-09-13 20:35:56.413835
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: agm006754152).
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 agm006754152
data_agm006754152
_cell_length_a 8.59127
_cell_length_b 9.83894
_cell_length_c 13.17737
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1113.86982
_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 0.63972 0.12176 1.00000
Cs2 Cs 0.75000 0.13972 0.37824 1.00000
Cs3 Cs 0.25000 0.86028 0.62176 1.00000
Cs4 Cs 0.75000 0.36028 0.87824 1.00000
Ho1 Ho 0.25000 0.17343 0.05653 1.00000
Ho2 Ho 0.75000 0.67343 0.44347 1.00000
Ho3 Ho 0.25000 0.32657 0.55653 1.00000
Ho4 Ho 0.75000 0.82657 0.94347 1.00000
B1 B 0.25000 0.98847 0.18139 1.00000
B2 B 0.75000 0.48847 0.31861 1.00000
B3 B 0.25000 0.51153 0.68139 1.00000
B4 B 0.75000 0.01153 0.81861 1.00000
B5 B 0.25000 0.42004 0.38473 1.00000
B6 B 0.75000 0.92004 0.11527 1.00000
B7 B 0.25000 0.07996 0.88473 1.00000
B8 B 0.75000 0.57996 0.61527 1.00000
B9 B 0.02008 0.32046 0.07834 1.00000
B10 B 0.97992 0.82046 0.42166 1.00000
B11 B 0.47992 0.17954 0.57834 1.00000
B12 B 0.52008 0.67954 0.92166 1.00000
B13 B 0.97992 0.67954 0.92166 1.00000
B14 B 0.02008 0.17954 0.57834 1.00000
B15 B 0.52008 0.82046 0.42166 1.00000
B16 B 0.47992 0.32046 0.07834 1.00000
H1 H 0.98237 0.20134 0.05982 1.00000
H2 H 0.01763 0.70134 0.44018 1.00000
H3 H 0.51763 0.29866 0.55982 1.00000
H4 H 0.48237 0.79866 0.94018 1.00000
H5 H 0.01763 0.79866 0.94018 1.00000
H6 H 0.98237 0.29866 0.55982 1.00000
H7 H 0.48237 0.70134 0.44018 1.00000
H8 H 0.51763 0.20134 0.05982 1.00000
H9 H 0.10206 0.31755 0.15580 1.00000
H10 H 0.89794 0.81755 0.34420 1.00000
H11 H 0.39794 0.18245 0.65580 1.00000
H12 H 0.60206 0.68245 0.84420 1.00000
H13 H 0.89794 0.68245 0.84420 1.00000
H14 H 0.10206 0.18245 0.65580 1.00000
H15 H 0.60206 0.81755 0.34420 1.00000
H16 H 0.39794 0.31755 0.15580 1.00000
H17 H 0.25000 0.89904 0.24345 1.00000
H18 H 0.75000 0.39904 0.25655 1.00000
H19 H 0.25000 0.60096 0.74345 1.00000
H20 H 0.75000 0.10096 0.75655 1.00000
H21 H 0.36575 0.98361 0.12468 1.00000
H22 H 0.63425 0.48361 0.37532 1.00000
H23 H 0.13425 0.51639 0.62468 1.00000
H24 H 0.86575 0.01639 0.87532 1.00000
H25 H 0.63425 0.01639 0.87532 1.00000
H26 H 0.36575 0.51639 0.62468 1.00000
H27 H 0.86575 0.48361 0.37532 1.00000
H28 H 0.13425 0.98361 0.12468 1.00000
H29 H 0.25000 0.10172 0.22249 1.00000
H30 H 0.75000 0.60172 0.27751 1.00000
H31 H 0.25000 0.39828 0.72249 1.00000
H32 H 0.75000 0.89828 0.77751 1.00000
H33 H 0.36539 0.45711 0.43457 1.00000
H34 H 0.63461 0.95711 0.06543 1.00000
H35 H 0.13461 0.04289 0.93457 1.00000
H36 H 0.86539 0.54289 0.56543 1.00000
H37 H 0.63461 0.54289 0.56543 1.00000
H38 H 0.36539 0.04289 0.93457 1.00000
H39 H 0.86539 0.95711 0.06543 1.00000
H40 H 0.13461 0.45711 0.43457 1.00000
H41 H 0.90880 0.39310 0.08958 1.00000
H42 H 0.09120 0.89310 0.41042 1.00000
H43 H 0.59120 0.10690 0.58958 1.00000
H44 H 0.40880 0.60690 0.91042 1.00000
H45 H 0.09120 0.60690 0.91042 1.00000
H46 H 0.90880 0.10690 0.58958 1.00000
H47 H 0.40880 0.89310 0.41042 1.00000
H48 H 0.59120 0.39310 0.08958 1.00000
H49 H 0.25000 0.29412 0.38348 1.00000
H50 H 0.75000 0.79412 0.11652 1.00000
H51 H 0.25000 0.20588 0.88348 1.00000
H52 H 0.75000 0.70588 0.61652 1.00000
H53 H 0.25000 0.46702 0.30073 1.00000
H54 H 0.75000 0.96702 0.19927 1.00000
H55 H 0.25000 0.03298 0.80073 1.00000
H56 H 0.75000 0.53298 0.69927 1.00000
H57 H 0.10435 0.35934 0.00736 1.00000
H58 H 0.89565 0.85934 0.49264 1.00000
H59 H 0.39565 0.14066 0.50736 1.00000
H60 H 0.60435 0.64066 0.99264 1.00000
H61 H 0.89565 0.64066 0.99264 1.00000
H62 H 0.10435 0.14066 0.50736 1.00000
H63 H 0.60435 0.85934 0.49264 1.00000
H64 H 0.39565 0.35934 0.00736 1.00000
