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Ac2Sb3H2

Alexandria ALEX

Alex-ID: agm006304565 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Sb3H2
Alex-ID
agm006304565
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.78
ų
Cell a
9.2188
Å
Cell b
9.2188
Å
Cell c
4.6344
Å
α angle
96.62
°
β angle
96.62
°
γ angle
28.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sb3H2
Ac
2.00 · 28.6%
Sb
3.00 · 42.9%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.6392
eV/atom
Corrected total energy
-31.5376
eV
Raw total energy
-31.5376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_476_spg71

Decomposition

SbH3 AcSb Sb

Computed at

2024-10-13 01:07:50.394049

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: agm006304565).

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 agm006304565
data_agm006304565
_cell_length_a     9.21884
_cell_length_b     9.21884
_cell_length_c     4.63440
_cell_angle_alpha  96.62009
_cell_angle_beta   96.62009
_cell_angle_gamma  28.03013
_cell_volume       183.77950
_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 0.82240 0.82240 0.77829 1.00000
  Ac2 Ac 0.17760 0.17760 0.22171 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.61395 0.61395 0.69807 1.00000
  Sb3 Sb 0.38605 0.38605 0.30193 1.00000
  H1 H 0.24759 0.24759 0.75267 1.00000
  H2 H 0.75241 0.75241 0.24733 1.00000
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