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MgCuP4(RuO7)2

Alexandria ALEX

Alex-ID: agm005222728 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgCuP4(RuO7)2
Alex-ID
agm005222728
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.56
ų
Cell a
4.9947
Å
Cell b
6.8615
Å
Cell c
8.5401
Å
α angle
93.98
°
β angle
94.22
°
γ angle
105.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuP4(RuO7)2
Mg
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
0.1411
eV/atom
Formation energy
-2.1333
eV/atom
Corrected total energy
-162.2938
eV
Raw total energy
-152.4618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
10.1759
Total magnetisation
1.0869
μB

Additional Information

Prototype ID

ABC2D4E14_25_spg1

Decomposition

Cu(PO3)2 Mg(PO3)2 Ru RuO2

Computed at

2023-05-09 04:13:35.298363

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: agm005222728).

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 agm005222728
data_agm005222728
_cell_length_a     4.99471
_cell_length_b     6.86148
_cell_length_c     8.54014
_cell_angle_alpha  93.97689
_cell_angle_beta   94.21960
_cell_angle_gamma  105.85380
_cell_volume       279.56064
_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
  Mg1 Mg 0.90282 0.88607 0.64804 1.00000
  Cu1 Cu 0.02415 0.16272 0.38454 1.00000
  P1 P 0.37839 0.72393 0.83600 1.00000
  P2 P 0.60318 0.26178 0.18670 1.00000
  P3 P 0.99704 0.66379 0.29232 1.00000
  P4 P 0.00085 0.32738 0.72574 1.00000
  Ru1 Ru 0.49909 0.49242 0.50846 1.00000
  Ru2 Ru 0.99046 0.99154 0.01099 1.00000
  O1 O 0.10616 0.84625 0.20111 1.00000
  O2 O 0.87963 0.13144 0.80460 1.00000
  O3 O 0.50027 0.73934 0.67288 1.00000
  O4 O 0.50137 0.24763 0.35307 1.00000
  O5 O 0.22623 0.48589 0.85013 1.00000
  O6 O 0.76393 0.49767 0.17242 1.00000
  O7 O 0.14661 0.83550 0.82920 1.00000
  O8 O 0.82760 0.14053 0.18135 1.00000
  O9 O 0.21710 0.56313 0.34641 1.00000
  O10 O 0.79239 0.43352 0.66811 1.00000
  O11 O 0.59387 0.78767 0.97537 1.00000
  O12 O 0.38197 0.19977 0.04811 1.00000
  O13 O 0.17715 0.25823 0.59676 1.00000
  O14 O 0.83697 0.72196 0.43427 1.00000
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