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BaSrLiNdTlCu2O7

Alexandria ALEX

Alex-ID: agm005258613 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaSrLiNdTlCu2O7
Alex-ID
agm005258613
Elements
7
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
207.24
ų
Cell a
3.9299
Å
Cell b
3.9576
Å
Cell c
13.5551
Å
α angle
96.57
°
β angle
98.27
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrLiNdTlCu2O7
Ba
1.00 · 7.1%
Sr
1.00 · 7.1%
Li
1.00 · 7.1%
Nd
1.00 · 7.1%
Tl
1.00 · 7.1%
Cu
2.00 · 14.3%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-2.1123
eV/atom
Corrected total energy
-85.2638
eV
Raw total energy
-80.3478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.2430
Total magnetisation
0.0882
μB

Additional Information

Prototype ID

ABCDEF2G7_3_spg8

Decomposition

BaCuO2 Li3CuO3 Ba2(CuO2)3 Ba2Nd(CuO2)4 SrTl2O2 Sr2CuO3 Nd2O3

Computed at

2023-05-06 17:41:56.543324

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: agm005258613).

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 agm005258613
data_agm005258613
_cell_length_a     3.92993
_cell_length_b     3.95763
_cell_length_c     13.55510
_cell_angle_alpha  96.57312
_cell_angle_beta   98.26751
_cell_angle_gamma  89.97332
_cell_volume       207.23560
_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 0.47308 0.48254 0.21223 1.00000
  Sr1 Sr 0.28556 0.38987 0.83278 1.00000
  Li1 Li 0.71627 0.76789 0.69422 1.00000
  Nd1 Nd 0.60967 0.58909 0.48795 1.00000
  Tl1 Tl 0.87307 0.97527 0.01034 1.00000
  Cu1 Cu 0.05165 0.04423 0.37078 1.00000
  Cu2 Cu 0.17024 0.14831 0.60906 1.00000
  O1 O 0.55550 0.04885 0.37840 1.00000
  O2 O 0.05724 0.54858 0.38167 1.00000
  O3 O 0.67080 0.14740 0.61003 1.00000
  O4 O 0.17685 0.65390 0.62198 1.00000
  O5 O 0.95281 0.94974 0.17164 1.00000
  O6 O 0.78764 0.80140 0.83866 1.00000
  O7 O 0.36964 0.30060 0.00421 1.00000
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