Li2Cu3(Se2O7)2

Alexandria ALEX

Alex-ID: agm005282173 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Li2Cu3(Se2O7)2

Alex-ID

agm005282173

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

623.22

Å³

Cell a

5.0705

Cell b

10.9626

Cell c

11.8389

α angle

82.62

β angle

77.63

γ angle

76.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2Cu3(Se2O7)2

4.00 · 8.7%

6.00 · 13.0%

8.00 · 17.4%

28.00 · 60.9%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3004

eV/atom

Corrected total energy

-259.1871

Raw total energy

-239.5230

Electronic Structure

Indirect band gap

0.4519

Direct band gap

0.7117

DOS at Fermi level

-0.3535

Total magnetisation

1.9090

μB

Additional Information

Prototype ID

A2B3C4D14_46_spg15

Decomposition

Li2Cu3(Se2O7)2

Computed at

2024-10-05 23:37:56

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: agm005282173).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005282173
data_agm005282173
_cell_length_a     5.07049
_cell_length_b     10.96265
_cell_length_c     11.83887
_cell_angle_alpha  82.61846
_cell_angle_beta   77.63458
_cell_angle_gamma  76.62862
_cell_volume       623.22093
_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 0.70597 0.01380 0.12430 1.00000
  Li2 Li 0.34407 0.48620 0.37570 1.00000
  Li3 Li 0.29403 0.98620 0.87570 1.00000
  Li4 Li 0.65593 0.51380 0.62430 1.00000
  Cu1 Cu 0.12485 0.24213 0.03052 1.00000
  Cu2 Cu 0.89750 0.25787 0.46948 1.00000
  Cu3 Cu 0.87515 0.75787 0.96948 1.00000
  Cu4 Cu 0.10250 0.74213 0.53052 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.70418 0.72425 0.40485 1.00000
  Se2 Se 0.33328 0.77575 0.09515 1.00000
  Se3 Se 0.29582 0.27575 0.59515 1.00000
  Se4 Se 0.66672 0.22425 0.90485 1.00000
  Se5 Se 0.95944 0.45877 0.20666 1.00000
  Se6 Se 0.12487 0.04123 0.29334 1.00000
  Se7 Se 0.04056 0.54123 0.79334 1.00000
  Se8 Se 0.87513 0.95877 0.70666 1.00000
  O1 O 0.14733 0.55252 0.11175 1.00000
  O2 O 0.31160 0.94748 0.38825 1.00000
  O3 O 0.85267 0.44748 0.88825 1.00000
  O4 O 0.68840 0.05252 0.61175 1.00000
  O5 O 0.86284 0.35755 0.13424 1.00000
  O6 O 0.85463 0.14245 0.36576 1.00000
  O7 O 0.13716 0.64245 0.86576 1.00000
  O8 O 0.14537 0.85755 0.63424 1.00000
  O9 O 0.13857 0.38535 0.30693 1.00000
  O10 O 0.33085 0.11465 0.19307 1.00000
  O11 O 0.86143 0.61465 0.69307 1.00000
  O12 O 0.66915 0.88535 0.80693 1.00000
  O13 O 0.66552 0.55143 0.26695 1.00000
  O14 O 0.98390 0.94857 0.23305 1.00000
  O15 O 0.33448 0.44857 0.73305 1.00000
  O16 O 0.01610 0.05143 0.76695 1.00000
  O17 O 0.02825 0.63769 0.42163 1.00000
  O18 O 0.58757 0.86231 0.07837 1.00000
  O19 O 0.97175 0.36231 0.57837 1.00000
  O20 O 0.41243 0.13769 0.92163 1.00000
  O21 O 0.48955 0.64600 0.50832 1.00000
  O22 O 0.14387 0.85400 0.99168 1.00000
  O23 O 0.51045 0.35400 0.49168 1.00000
  O24 O 0.85613 0.14600 0.00832 1.00000
  O25 O 0.74794 0.83823 0.49277 1.00000
  O26 O 0.57894 0.66177 0.00723 1.00000
  O27 O 0.25206 0.16177 0.50723 1.00000
  O28 O 0.42106 0.33823 0.99277 1.00000

Get direct link