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Ba2Li(CO3)2

Alexandria ALEX

Alex-ID: agm005279368 · Space group: Pm (#6)

Basic Information

Formula
Ba2Li(CO3)2
Alex-ID
agm005279368
Elements
4
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
169.77
ų
Cell a
5.5772
Å
Cell b
4.5225
Å
Cell c
6.8999
Å
α angle
77.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li(CO3)2
Ba
2.00 · 18.2%
Li
1.00 · 9.1%
C
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
-2.3092
eV/atom
Corrected total energy
-79.3570
eV
Raw total energy
-75.1432
eV

Electronic Structure

Indirect band gap
0.2813
eV
Direct band gap
1.0152
eV
DOS at Fermi level
0.0250
Total magnetisation
1.0056
μB

Additional Information

Prototype ID

AB2C2D6_963_spg6

Decomposition

BaCO3 Li2O BaO C

Computed at

2023-04-21 10:20:05.673713

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: agm005279368).

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 agm005279368
data_agm005279368
_cell_length_a     5.57716
_cell_length_b     4.52249
_cell_length_c     6.89992
_cell_angle_alpha  77.29740
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.77491
_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 0.50000 0.37623 0.76381 1.00000
  Ba2 Ba 0.00000 0.65129 0.25079 1.00000
  Li1 Li 0.00000 0.17466 0.86124 1.00000
  C1 C 0.00000 0.69812 0.80167 1.00000
  C2 C 0.50000 0.26572 0.24021 1.00000
  O1 O 0.20645 0.84964 0.82521 1.00000
  O2 O 0.79355 0.84964 0.82521 1.00000
  O3 O 0.00000 0.53396 0.65609 1.00000
  O4 O 0.50000 0.43781 0.36884 1.00000
  O5 O 0.70333 0.18763 0.17199 1.00000
  O6 O 0.29667 0.18763 0.17199 1.00000
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