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CaCuP4(RuO7)2

Alexandria ALEX

Alex-ID: agm005278074 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaCuP4(RuO7)2
Alex-ID
agm005278074
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
276.79
ų
Cell a
4.9713
Å
Cell b
7.0974
Å
Cell c
8.3557
Å
α angle
93.48
°
β angle
92.95
°
γ angle
109.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCuP4(RuO7)2
Ca
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
0.1210
eV/atom
Formation energy
-2.2056
eV/atom
Corrected total energy
-164.2912
eV
Raw total energy
-154.4591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
9.5518
Total magnetisation
1.0772
μB

Additional Information

Prototype ID

ABC2D4E14_29_spg1

Decomposition

Ca2P6O17 Cu(PO3)2 Ru Cu RuO2

Computed at

2023-05-09 05:41:30.324140

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: agm005278074).

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 agm005278074
data_agm005278074
_cell_length_a     4.97130
_cell_length_b     7.09740
_cell_length_c     8.35574
_cell_angle_alpha  93.47556
_cell_angle_beta   92.94776
_cell_angle_gamma  109.38606
_cell_volume       276.78887
_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
  Ca1 Ca 0.27776 0.05156 0.59345 1.00000
  Cu1 Cu 0.63608 0.86856 0.25360 1.00000
  P1 P 0.40564 0.75035 0.82637 1.00000
  P2 P 0.64365 0.26331 0.20616 1.00000
  P3 P 0.07416 0.67227 0.29704 1.00000
  P4 P 0.97770 0.34467 0.72977 1.00000
  Ru1 Ru 0.53361 0.51364 0.51696 1.00000
  Ru2 Ru 0.03413 0.00993 0.01008 1.00000
  O1 O 0.13494 0.85360 0.19865 1.00000
  O2 O 0.95249 0.15268 0.80944 1.00000
  O3 O 0.50512 0.76204 0.65397 1.00000
  O4 O 0.53548 0.25618 0.37646 1.00000
  O5 O 0.17823 0.53130 0.84712 1.00000
  O6 O 0.86030 0.48611 0.18846 1.00000
  O7 O 0.23631 0.89805 0.83576 1.00000
  O8 O 0.83767 0.12956 0.19295 1.00000
  O9 O 0.36500 0.63415 0.32776 1.00000
  O10 O 0.67993 0.36258 0.69707 1.00000
  O11 O 0.63822 0.77913 0.96024 1.00000
  O12 O 0.42130 0.23259 0.06741 1.00000
  O13 O 0.12578 0.33429 0.57203 1.00000
  O14 O 0.94648 0.70606 0.45644 1.00000
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