Cr(B3H8)2

Alexandria ALEX

Alex-ID: agm005250147 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cr(B3H8)2

Alex-ID

agm005250147

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

195.16

Å³

Cell a

4.0079

Cell b

5.2899

Cell c

10.3388

α angle

107.03

β angle

90.53

γ angle

110.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cr(B3H8)2

1.00 · 4.3%

6.00 · 26.1%

16.00 · 69.6%

Energy & Stability

Energy above hull

0.0979

eV/atom

Formation energy

-0.0781

eV/atom

Corrected total energy

-103.3201

Raw total energy

-103.3201

Electronic Structure

Indirect band gap

0.3039

Direct band gap

0.3039

DOS at Fermi level

0.1839

Total magnetisation

1.9975

μB

Additional Information

Prototype ID

AB6C16_15_spg2

Decomposition

B2H5 BH9 CrB

Computed at

2023-05-09 08:38:26.571702

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: agm005250147).

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 agm005250147
data_agm005250147
_cell_length_a     4.00792
_cell_length_b     5.28994
_cell_length_c     10.33878
_cell_angle_alpha  107.02575
_cell_angle_beta   90.53074
_cell_angle_gamma  110.23673
_cell_volume       195.15587
_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
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  B1 B 0.52255 0.07528 0.43656 1.00000
  B2 B 0.47745 0.92472 0.56344 1.00000
  B3 B 0.90491 0.09155 0.06342 1.00000
  B4 B 0.50211 0.70014 0.39750 1.00000
  B5 B 0.09509 0.90845 0.93658 1.00000
  B6 B 0.49789 0.29986 0.60250 1.00000
  H1 H 0.79002 0.94973 0.93331 1.00000
  H2 H 0.18818 0.82693 0.61749 1.00000
  H3 H 0.77932 0.64153 0.40646 1.00000
  H4 H 0.27628 0.04305 0.35886 1.00000
  H5 H 0.48353 0.29463 0.71894 1.00000
  H6 H 0.22068 0.35847 0.59354 1.00000
  H7 H 0.72372 0.95695 0.64114 1.00000
  H8 H 0.96377 0.33744 0.08112 1.00000
  H9 H 0.28450 0.03454 0.86957 1.00000
  H10 H 0.20998 0.05027 0.06669 1.00000
  H11 H 0.71550 0.96546 0.13043 1.00000
  H12 H 0.22200 0.46482 0.35860 1.00000
  H13 H 0.77800 0.53518 0.64140 1.00000
  H14 H 0.51647 0.70537 0.28106 1.00000
  H15 H 0.03623 0.66256 0.91888 1.00000
  H16 H 0.81182 0.17307 0.38251 1.00000

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