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Li2AcBeS4

Alexandria ALEX

Alex-ID: agm004774522 · Space group: I-42m (#121)

Basic Information

Formula
Li2AcBeS4
Alex-ID
agm004774522
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
157.19
ų
Cell a
6.5457
Å
Cell b
5.9058
Å
Cell c
5.9058
Å
α angle
76.75
°
β angle
56.35
°
γ angle
56.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AcBeS4
Li
2.00 · 25.0%
Ac
1.00 · 12.5%
Be
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-1.6425
eV/atom
Corrected total energy
-41.3123
eV
Raw total energy
-38.6584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2778
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

AcS2 Li2S BeS

Computed at

2022-07-16 19:39:17.261951

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: agm004774522).

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 agm004774522
data_agm004774522
_cell_length_a     6.54566
_cell_length_b     5.90582
_cell_length_c     5.90582
_cell_angle_alpha  76.74623
_cell_angle_beta   56.34642
_cell_angle_gamma  56.34642
_cell_volume       157.18924
_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 0.50000 0.74947 0.25053 1.00000
  Li2 Li 0.50000 0.25053 0.74947 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  S1 S 0.61426 0.54137 0.84459 1.00000
  S2 S 0.38574 0.15541 0.45863 1.00000
  S3 S 0.00022 0.45863 0.15541 1.00000
  S4 S 0.99978 0.84459 0.54137 1.00000
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