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LiAcSbH

Alexandria ALEX

Alex-ID: agm005180782 · Space group: P3m1 (#156)

Basic Information

Formula
LiAcSbH
Alex-ID
agm005180782
Elements
4
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
84.30
ų
Cell a
4.6019
Å
Cell b
4.6016
Å
Cell c
4.5971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcSbH
Li
1.00 · 25.0%
Ac
1.00 · 25.0%
Sb
1.00 · 25.0%
H
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9315
eV/atom
Corrected total energy
-17.1105
eV
Raw total energy
-17.1105
eV

Electronic Structure

Indirect band gap
1.2901
eV
Direct band gap
1.2901
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_8_spg156

Decomposition

LiAcSbH

Computed at

2022-08-07 13:39:05.803607

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: agm005180782).

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 agm005180782
data_agm005180782
_cell_length_a     4.60189
_cell_length_b     4.60163
_cell_length_c     4.59706
_cell_angle_alpha  90.00092
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00188
_cell_volume       84.30460
_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
  Li1 Li 0.23870 0.47740 0.27684 1.00000
  Ac1 Ac 0.90521 0.81043 0.80917 1.00000
  Sb1 Sb 0.57191 0.14382 0.31742 1.00000
  H1 H 0.23851 0.47701 0.83569 1.00000
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