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LiCuP4(RuO7)2

Alexandria ALEX

Alex-ID: agm005285635 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiCuP4(RuO7)2
Alex-ID
agm005285635
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.33
ų
Cell a
4.9273
Å
Cell b
6.8975
Å
Cell c
8.4749
Å
α angle
93.56
°
β angle
93.97
°
γ angle
105.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuP4(RuO7)2
Li
1.00 · 4.5%
Cu
1.00 · 4.5%
P
4.00 · 18.2%
Ru
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-2.1191
eV/atom
Corrected total energy
-162.3010
eV
Raw total energy
-152.4689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
8.1041
Total magnetisation
2.0363
μB

Additional Information

Prototype ID

ABC2D4E14_25_spg1

Decomposition

Li2Cu(PO3)4 Cu(PO3)2 P3RuO9 Ru RuO2

Computed at

2023-05-09 00:50:42.266372

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: agm005285635).

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 agm005285635
data_agm005285635
_cell_length_a     4.92732
_cell_length_b     6.89750
_cell_length_c     8.47494
_cell_angle_alpha  93.55977
_cell_angle_beta   93.96652
_cell_angle_gamma  105.92442
_cell_volume       275.32576
_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 0.89723 0.87933 0.65212 1.00000
  Cu1 Cu 0.02464 0.15620 0.38577 1.00000
  P1 P 0.37621 0.72649 0.83210 1.00000
  P2 P 0.60715 0.26172 0.18666 1.00000
  P3 P 0.00324 0.66123 0.29029 1.00000
  P4 P 0.99210 0.32877 0.73137 1.00000
  Ru1 Ru 0.50171 0.49682 0.50946 1.00000
  Ru2 Ru 0.99208 0.99008 0.00798 1.00000
  O1 O 0.11081 0.84443 0.19805 1.00000
  O2 O 0.87735 0.13657 0.81290 1.00000
  O3 O 0.48998 0.73755 0.66642 1.00000
  O4 O 0.50782 0.25140 0.35595 1.00000
  O5 O 0.21747 0.49136 0.85355 1.00000
  O6 O 0.77749 0.49220 0.16713 1.00000
  O7 O 0.14936 0.84276 0.83302 1.00000
  O8 O 0.82524 0.13306 0.18040 1.00000
  O9 O 0.23625 0.56567 0.34063 1.00000
  O10 O 0.76816 0.42714 0.67546 1.00000
  O11 O 0.60372 0.78485 0.97017 1.00000
  O12 O 0.37821 0.20215 0.05005 1.00000
  O13 O 0.17091 0.27641 0.59519 1.00000
  O14 O 0.84011 0.71196 0.43186 1.00000
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