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Ac2SbH3

Alexandria ALEX

Alex-ID: agm005808043 · Space group: C2/m (#12)

Basic Information

Formula
Ac2SbH3
Alex-ID
agm005808043
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.25
ų
Cell a
4.3048
Å
Cell b
8.5073
Å
Cell c
7.8101
Å
α angle
113.92
°
β angle
90.00
°
γ angle
104.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SbH3
Ac
4.00 · 33.3%
Sb
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.8253
eV/atom
Corrected total energy
-54.0202
eV
Raw total energy
-54.0202
eV

Electronic Structure

Indirect band gap
0.9723
eV
Direct band gap
1.0313
eV
DOS at Fermi level
-0.0182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1277_spg12

Decomposition

AcH3 AcSb

Computed at

2023-07-09 23:50:38.379975

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: agm005808043).

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 agm005808043
data_agm005808043
_cell_length_a     4.30482
_cell_length_b     8.50729
_cell_length_c     7.81013
_cell_angle_alpha  113.91819
_cell_angle_beta   90.00000
_cell_angle_gamma  104.65555
_cell_volume       251.24846
_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
  Ac1 Ac 0.47262 0.94523 0.73725 1.00000
  Ac2 Ac 0.52738 0.05477 0.26275 1.00000
  Ac3 Ac 0.79516 0.59031 0.30609 1.00000
  Ac4 Ac 0.20484 0.40969 0.69391 1.00000
  Sb1 Sb 0.86899 0.73797 0.95159 1.00000
  Sb2 Sb 0.13101 0.26203 0.04841 1.00000
  H1 H 0.30624 0.61249 0.51970 1.00000
  H2 H 0.93705 0.87410 0.58059 1.00000
  H3 H 0.59557 0.19114 0.62107 1.00000
  H4 H 0.40443 0.80886 0.37893 1.00000
  H5 H 0.06295 0.12590 0.41941 1.00000
  H6 H 0.69376 0.38751 0.48030 1.00000
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