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Li2TmCuO4

Alexandria ALEX

Alex-ID: agm004775321 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Li2TmCuO4
Alex-ID
agm004775321
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
175.11
ų
Cell a
3.2034
Å
Cell b
5.8918
Å
Cell c
9.6408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TmCuO4
Li
4.00 · 25.0%
Tm
2.00 · 12.5%
Cu
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2752
eV/atom
Formation energy
-2.1346
eV/atom
Corrected total energy
-98.7367
eV
Raw total energy
-93.1183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.6726
Total magnetisation
1.4198
μB

Additional Information

Prototype ID

ABC2D4_407_spg63

Decomposition

LiCuO2 Li3CuO3 Tm2O3

Computed at

2022-07-16 20:49:22.851931

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: agm004775321).

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 agm004775321
data_agm004775321
_cell_length_a     3.20342
_cell_length_b     5.89182
_cell_length_c     9.64075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.77458
_cell_volume       175.10672
_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
  Li1 Li 0.40195 0.80391 0.54330 1.00000
  Li2 Li 0.59805 0.19609 0.04330 1.00000
  Li3 Li 0.59805 0.19609 0.45670 1.00000
  Li4 Li 0.40195 0.80391 0.95670 1.00000
  Tm1 Tm 0.06723 0.13445 0.75000 1.00000
  Tm2 Tm 0.93277 0.86555 0.25000 1.00000
  Cu1 Cu 0.79956 0.59912 0.75000 1.00000
  Cu2 Cu 0.20044 0.40088 0.25000 1.00000
  O1 O 0.32874 0.65748 0.13150 1.00000
  O2 O 0.67126 0.34252 0.63150 1.00000
  O3 O 0.67126 0.34252 0.86850 1.00000
  O4 O 0.32874 0.65748 0.36850 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.41237 0.82474 0.75000 1.00000
  O8 O 0.58763 0.17526 0.25000 1.00000
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