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AcB2H7

Alexandria ALEX

Alex-ID: agm006197865 · Space group: P-1 (#2)

Basic Information

Formula
AcB2H7
Alex-ID
agm006197865
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.43
ų
Cell a
6.8402
Å
Cell b
10.7922
Å
Cell c
6.6344
Å
α angle
47.49
°
β angle
51.88
°
γ angle
17.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcB2H7
H
7.00 · 70.0%
Ac
1.00 · 10.0%
B
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.4158
eV/atom
Corrected total energy
-44.2999
eV
Raw total energy
-44.2999
eV

Electronic Structure

Indirect band gap
2.8097
eV
Direct band gap
2.9540
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_999_spg8

Decomposition

AcH3 AcB6 Ac(BH4)3

Computed at

2023-10-17 12:09:14

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: agm006197865).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006197865
data_agm006197865
_cell_length_a     6.84020
_cell_length_b     10.79224
_cell_length_c     6.63438
_cell_angle_alpha  47.49263
_cell_angle_beta   51.87717
_cell_angle_gamma  17.60719
_cell_volume       108.42750
_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
  H1 H 0.62941 0.52245 0.43688 1.00000
  H2 H 0.37110 0.47715 0.46327 1.00000
  H3 H 0.17404 0.24687 0.15290 1.00000
  H4 H 0.82659 0.75273 0.74725 1.00000
  H5 H 0.05793 0.46902 0.22469 1.00000
  H6 H 0.94214 0.53092 0.67537 1.00000
  H7 H 0.49802 0.50133 0.94936 1.00000
  Ac1 Ac 0.00045 0.99973 0.95020 1.00000
  B1 B 0.85656 0.73168 0.56362 1.00000
  B2 B 0.14377 0.26811 0.33648 1.00000
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