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Ba2LiTmCu3O7

Alexandria ALEX

Alex-ID: agm005222434 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ba2LiTmCu3O7
Alex-ID
agm005222434
Elements
5
Sites
14
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
190.26
ų
Cell a
3.7613
Å
Cell b
3.9523
Å
Cell c
12.7980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiTmCu3O7
Ba
2.00 · 14.3%
Li
1.00 · 7.1%
Tm
1.00 · 7.1%
Cu
3.00 · 21.4%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-2.0769
eV/atom
Corrected total energy
-86.4952
eV
Raw total energy
-81.5791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8731
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D3E7_11_spg25

Decomposition

Ba4Tm(CuO3)3 Ba2(CuO2)3 LiCuO Tm2O3

Computed at

2023-05-06 16:50:39.445472

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: agm005222434).

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 agm005222434
data_agm005222434
_cell_length_a     3.76135
_cell_length_b     3.95232
_cell_length_c     12.79800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.25590
_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 0.50577 0.21421 1.00000
  Ba2 Ba 0.50000 0.50577 0.78579 1.00000
  Li1 Li 0.50000 0.38797 0.00000 1.00000
  Tm1 Tm 0.50000 0.50080 0.50000 1.00000
  Cu1 Cu 0.00000 0.00107 0.61988 1.00000
  Cu2 Cu 0.00000 0.00107 0.38012 1.00000
  Cu3 Cu 0.00000 0.95601 0.00000 1.00000
  O1 O 0.50000 0.00046 0.39187 1.00000
  O2 O 0.00000 0.97233 0.84864 1.00000
  O3 O 0.50000 0.00046 0.60813 1.00000
  O4 O 0.00000 0.50089 0.38801 1.00000
  O5 O 0.00000 0.50089 0.61199 1.00000
  O6 O 0.00000 0.97233 0.15136 1.00000
  O7 O 0.00000 0.46085 0.00000 1.00000
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