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Ba2Li2As3

Alexandria ALEX

Alex-ID: agm005554366 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2Li2As3
Alex-ID
agm005554366
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
366.84
ų
Cell a
4.7266
Å
Cell b
7.9526
Å
Cell c
10.0415
Å
α angle
90.00
°
β angle
103.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2As3
Ba
4.00 · 28.6%
Li
4.00 · 28.6%
As
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.8644
eV/atom
Corrected total energy
-55.3444
eV
Raw total energy
-55.3444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_508_spg63

Decomposition

Ba(LiAs)2 BaAs

Computed at

2023-06-07 11:50:18.516769

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: agm005554366).

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 agm005554366
data_agm005554366
_cell_length_a     4.72659
_cell_length_b     7.95263
_cell_length_c     10.04146
_cell_angle_alpha  90.00000
_cell_angle_beta   103.61247
_cell_angle_gamma  90.00000
_cell_volume       366.84465
_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
  Ba1 Ba 0.15110 0.25000 0.30219 1.00000
  Ba2 Ba 0.84890 0.75000 0.69781 1.00000
  Ba3 Ba 0.94758 0.25000 0.89517 1.00000
  Ba4 Ba 0.05242 0.75000 0.10483 1.00000
  Li1 Li 0.69412 0.93287 0.38824 1.00000
  Li2 Li 0.30588 0.06713 0.61176 1.00000
  Li3 Li 0.30588 0.43287 0.61176 1.00000
  Li4 Li 0.69412 0.56713 0.38824 1.00000
  As1 As 0.22639 0.75000 0.45277 1.00000
  As2 As 0.77361 0.25000 0.54723 1.00000
  As3 As 0.55752 0.44301 0.11504 1.00000
  As4 As 0.44248 0.55699 0.88496 1.00000
  As5 As 0.44248 0.94301 0.88496 1.00000
  As6 As 0.55752 0.05699 0.11504 1.00000
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