U(BH4)4
Alexandria ALEXAlex-ID: agm005226961 · Space group: P4_32_12 (#96)
Basic Information
Formula
U(BH4)4
Alex-ID
agm005226961
Elements
3
Sites
84
Space group
P4_32_12 (#96)
Crystal system
tetragonal
Volume
724.66
ų
Cell a
7.3978
Å
Cell b
7.3978
Å
Cell c
13.2413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U(BH4)4
U
4.00 · 4.8%
B
16.00 · 19.0%
H
64.00 · 76.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-380.1815
eV
Raw total energy
-380.1815
eV
Electronic Structure
Indirect band gap
0.1172
eV
Direct band gap
0.1235
eV
DOS at Fermi level
34.2186
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB4C16_8_spg96
Decomposition
U(BH4)4
Computed at
2023-02-24 11:07:48.342277
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: agm005226961).
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 agm005226961
data_agm005226961
_cell_length_a 7.39777
_cell_length_b 7.39777
_cell_length_c 13.24131
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 724.65703
_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
U1 U 0.07659 0.07659 0.50000 1.00000
U2 U 0.42341 0.57659 0.25000 1.00000
U3 U 0.57659 0.42341 0.75000 1.00000
U4 U 0.92341 0.92341 0.00000 1.00000
B1 B 0.34919 0.21105 0.62450 1.00000
B2 B 0.65081 0.78895 0.12450 1.00000
B3 B 0.21105 0.34919 0.37550 1.00000
B4 B 0.71105 0.15081 0.87450 1.00000
B5 B 0.28895 0.84919 0.37450 1.00000
B6 B 0.15081 0.71105 0.12550 1.00000
B7 B 0.84919 0.28895 0.62550 1.00000
B8 B 0.78895 0.65081 0.87550 1.00000
B9 B 0.08644 0.79445 0.60061 1.00000
B10 B 0.91356 0.20555 0.10061 1.00000
B11 B 0.79445 0.08644 0.39939 1.00000
B12 B 0.29445 0.41356 0.85061 1.00000
B13 B 0.70555 0.58644 0.35061 1.00000
B14 B 0.41356 0.29445 0.14939 1.00000
B15 B 0.58644 0.70555 0.64939 1.00000
B16 B 0.20555 0.91356 0.89939 1.00000
H1 H 0.84344 0.59147 0.39768 1.00000
H2 H 0.15656 0.40853 0.89768 1.00000
H3 H 0.59147 0.84344 0.60232 1.00000
H4 H 0.09147 0.65656 0.64768 1.00000
H5 H 0.90853 0.34344 0.14768 1.00000
H6 H 0.65656 0.09147 0.35232 1.00000
H7 H 0.34344 0.90853 0.85232 1.00000
H8 H 0.40853 0.15656 0.10232 1.00000
H9 H 0.71570 0.49616 0.27082 1.00000
H10 H 0.28430 0.50384 0.77082 1.00000
H11 H 0.49616 0.71570 0.72918 1.00000
H12 H 0.99616 0.78430 0.52082 1.00000
H13 H 0.00384 0.21570 0.02082 1.00000
H14 H 0.78430 0.99616 0.47918 1.00000
H15 H 0.21570 0.00384 0.97918 1.00000
H16 H 0.50384 0.28430 0.22918 1.00000
H17 H 0.64626 0.73814 0.32522 1.00000
H18 H 0.35374 0.26186 0.82522 1.00000
H19 H 0.73814 0.64626 0.67478 1.00000
H20 H 0.23814 0.85374 0.57522 1.00000
H21 H 0.37784 0.35822 0.37642 1.00000
H22 H 0.14178 0.87784 0.12642 1.00000
H23 H 0.85822 0.12216 0.62642 1.00000
H24 H 0.87784 0.14178 0.87358 1.00000
H25 H 0.12216 0.85822 0.37358 1.00000
H26 H 0.62216 0.64178 0.87642 1.00000
H27 H 0.35822 0.37784 0.62358 1.00000
H28 H 0.64178 0.62216 0.12358 1.00000
H29 H 0.14203 0.46104 0.31845 1.00000
H30 H 0.03896 0.64203 0.06845 1.00000
H31 H 0.96104 0.35797 0.56845 1.00000
H32 H 0.64203 0.03896 0.93155 1.00000
H33 H 0.35797 0.96104 0.43155 1.00000
H34 H 0.85797 0.53896 0.81845 1.00000
H35 H 0.46104 0.14203 0.68155 1.00000
H36 H 0.53896 0.85797 0.18155 1.00000
H37 H 0.15658 0.37969 0.46203 1.00000
H38 H 0.12031 0.65658 0.21203 1.00000
H39 H 0.87969 0.34342 0.71203 1.00000
H40 H 0.65658 0.12031 0.78797 1.00000
H41 H 0.34342 0.87969 0.28797 1.00000
H42 H 0.84342 0.62031 0.96203 1.00000
H43 H 0.37969 0.15658 0.53797 1.00000
H44 H 0.62031 0.84342 0.03797 1.00000
H45 H 0.16785 0.19647 0.34592 1.00000
H46 H 0.30353 0.66785 0.09592 1.00000
H47 H 0.69647 0.33215 0.59592 1.00000
H48 H 0.66785 0.30353 0.90408 1.00000
H49 H 0.33215 0.69647 0.40408 1.00000
H50 H 0.83215 0.80353 0.84592 1.00000
H51 H 0.19647 0.16785 0.65408 1.00000
H52 H 0.80353 0.83215 0.15408 1.00000
H53 H 0.98170 0.07547 0.14699 1.00000
H54 H 0.42453 0.48170 0.89699 1.00000
H55 H 0.57547 0.51830 0.39699 1.00000
H56 H 0.48170 0.42453 0.10301 1.00000
H57 H 0.51830 0.57547 0.60301 1.00000
H58 H 0.01830 0.92453 0.64699 1.00000
H59 H 0.07547 0.98170 0.85301 1.00000
H60 H 0.92453 0.01830 0.35301 1.00000
H61 H 0.26186 0.35374 0.17478 1.00000
H62 H 0.14626 0.76186 0.92478 1.00000
H63 H 0.85374 0.23814 0.42478 1.00000
H64 H 0.76186 0.14626 0.07522 1.00000
