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Ba4LiCu(CO5)2

Alexandria ALEX

Alex-ID: agm005265352 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Ba4LiCu(CO5)2
Alex-ID
agm005265352
Elements
5
Sites
18
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
264.10
ų
Cell a
8.7854
Å
Cell b
8.7854
Å
Cell c
8.7854
Å
α angle
141.21
°
β angle
141.21
°
γ angle
56.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4LiCu(CO5)2
Ba
4.00 · 22.2%
Li
1.00 · 5.6%
Cu
1.00 · 5.6%
C
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4770
eV/atom
Corrected total energy
-126.3801
eV
Raw total energy
-119.3572
eV

Electronic Structure

Indirect band gap
0.8819
eV
Direct band gap
1.4333
eV
DOS at Fermi level
-0.0263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E10_9_spg121

Decomposition

Ba4LiCu(CO5)2

Computed at

2022-12-12 11:39:53.562101

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: agm005265352).

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 agm005265352
data_agm005265352
_cell_length_a     8.78538
_cell_length_b     8.78538
_cell_length_c     8.78538
_cell_angle_alpha  141.20763
_cell_angle_beta   141.20763
_cell_angle_gamma  56.02419
_cell_volume       264.09593
_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 0.61752 0.11752 0.50000 1.00000
  Ba2 Ba 0.88248 0.38248 0.50000 1.00000
  Ba3 Ba 0.38248 0.88248 0.50000 1.00000
  Ba4 Ba 0.11752 0.61752 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  C1 C 0.27203 0.27203 0.00000 1.00000
  C2 C 0.72797 0.72797 0.00000 1.00000
  O1 O 0.09421 0.36961 0.00000 1.00000
  O2 O 0.35694 0.35694 0.00000 1.00000
  O3 O 0.63039 0.63039 0.72461 1.00000
  O4 O 0.36961 0.09421 0.00000 1.00000
  O5 O 0.90579 0.90579 0.27539 1.00000
  O6 O 0.22591 0.77025 0.00000 1.00000
  O7 O 0.22975 0.22975 0.45566 1.00000
  O8 O 0.77409 0.77409 0.54434 1.00000
  O9 O 0.77025 0.22591 0.00000 1.00000
  O10 O 0.64306 0.64306 0.00000 1.00000
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