Cu(BH4)2

Alexandria ALEX

Alex-ID: agm005961933 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cu(BH4)2

Alex-ID

agm005961933

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

202.22

Å³

Cell a

7.4671

Cell b

6.4433

Cell c

6.4967

α angle

60.31

β angle

54.92

γ angle

54.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu(BH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.1308

eV/atom

Formation energy

0.0148

eV/atom

Corrected total energy

-86.5401

Raw total energy

-86.5401

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.9751

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_959_spg15

Decomposition

B2H5 BH9 Cu

Computed at

2023-07-10 11:59:22.287255

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: agm005961933).

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 agm005961933
data_agm005961933
_cell_length_a     7.46712
_cell_length_b     6.44333
_cell_length_c     6.49675
_cell_angle_alpha  60.31049
_cell_angle_beta   54.92265
_cell_angle_gamma  54.58846
_cell_volume       202.21914
_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
  Cu1 Cu 0.01386 0.75000 0.25000 1.00000
  Cu2 Cu 0.98614 0.25000 0.75000 1.00000
  B1 B 0.89690 0.90242 0.91881 1.00000
  B2 B 0.28187 0.40242 0.41881 1.00000
  B3 B 0.71813 0.59758 0.58119 1.00000
  B4 B 0.10310 0.09758 0.08119 1.00000
  H1 H 0.57070 0.61035 0.54349 1.00000
  H2 H 0.94678 0.07646 0.30222 1.00000
  H3 H 0.78256 0.10786 0.00116 1.00000
  H4 H 0.27905 0.17830 0.53587 1.00000
  H5 H 0.21744 0.89214 0.99884 1.00000
  H6 H 0.99322 0.32170 0.96413 1.00000
  H7 H 0.72095 0.82170 0.46413 1.00000
  H8 H 0.10842 0.60786 0.50116 1.00000
  H9 H 0.00678 0.67830 0.03587 1.00000
  H10 H 0.72455 0.88965 0.95651 1.00000
  H11 H 0.67454 0.57646 0.80222 1.00000
  H12 H 0.32546 0.42354 0.19778 1.00000
  H13 H 0.27545 0.11035 0.04349 1.00000
  H14 H 0.89158 0.39214 0.49884 1.00000
  H15 H 0.42930 0.38965 0.45651 1.00000
  H16 H 0.05322 0.92354 0.69778 1.00000

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