Cr(B3H8)2

Alexandria ALEX

Alex-ID: agm003229484 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cr(B3H8)2

Alex-ID

agm003229484

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

198.67

Å³

Cell a

4.3814

Cell b

5.7982

Cell c

8.9071

α angle

105.91

β angle

93.09

γ angle

111.98

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

0.0569

eV/atom

Formation energy

-0.1191

eV/atom

Corrected total energy

-104.2625

Raw total energy

-104.2625

Electronic Structure

Indirect band gap

0.8349

Direct band gap

0.9799

DOS at Fermi level

-0.0692

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB6C16_0_spg2

Decomposition

B2H5 BH9 CrB

Computed at

2021-12-10 15:22:01.733312

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: agm003229484).

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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003229484
data_agm003229484
_cell_length_a     4.38135
_cell_length_b     5.79823
_cell_length_c     8.90714
_cell_angle_alpha  105.90801
_cell_angle_beta   93.08555
_cell_angle_gamma  111.97734
_cell_volume       198.67067
_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 0.30460 0.61242 0.30084 1.00000
  B2 B 0.69540 0.38758 0.69916 1.00000
  B3 B 0.10263 0.32867 0.12616 1.00000
  B4 B 0.26327 0.30655 0.31014 1.00000
  B5 B 0.89737 0.67133 0.87384 1.00000
  B6 B 0.73673 0.69345 0.68986 1.00000
  H1 H 0.25865 0.30548 0.02036 1.00000
  H2 H 0.41279 0.22766 0.67259 1.00000
  H3 H 0.52414 0.28491 0.33932 1.00000
  H4 H 0.12665 0.71315 0.37816 1.00000
  H5 H 0.88331 0.87856 0.81805 1.00000
  H6 H 0.47586 0.71509 0.66068 1.00000
  H7 H 0.87335 0.28685 0.62184 1.00000
  H8 H 0.18365 0.60336 0.16569 1.00000
  H9 H 0.19584 0.75380 0.90917 1.00000
  H10 H 0.74135 0.69452 0.97964 1.00000
  H11 H 0.80416 0.24620 0.09083 1.00000
  H12 H 0.06871 0.20918 0.39681 1.00000
  H13 H 0.93129 0.79082 0.60319 1.00000
  H14 H 0.11669 0.12144 0.18195 1.00000
  H15 H 0.81635 0.39664 0.83431 1.00000
  H16 H 0.58721 0.77234 0.32741 1.00000

Get direct link