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MgCuP4(RuO7)2

Alexandria ALEX

Alex-ID: agm005283088 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgCuP4(RuO7)2
Alex-ID
agm005283088
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
271.17
ų
Cell a
4.9740
Å
Cell b
6.8638
Å
Cell c
8.3821
Å
α angle
92.47
°
β angle
91.46
°
γ angle
108.33
°

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
0.1475
eV/atom
Formation energy
-2.1269
eV/atom
Corrected total energy
-162.1527
eV
Raw total energy
-152.3206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
10.4507
Total magnetisation
1.0760
μB

Additional Information

Prototype ID

ABC2D4E14_24_spg1

Decomposition

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

Computed at

2023-05-09 03:56:26.911684

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: agm005283088).

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 agm005283088
data_agm005283088
_cell_length_a     4.97402
_cell_length_b     6.86380
_cell_length_c     8.38208
_cell_angle_alpha  92.46780
_cell_angle_beta   91.46474
_cell_angle_gamma  108.32770
_cell_volume       271.17067
_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 0.42160 0.53288 0.06317 1.00000
  Cu1 Cu 0.01875 0.99914 0.51478 1.00000
  P1 P 0.38229 0.76346 0.79692 1.00000
  P2 P 0.60447 0.23269 0.20372 1.00000
  P3 P 0.03798 0.66130 0.27228 1.00000
  P4 P 0.95391 0.34234 0.72904 1.00000
  Ru1 Ru 0.50052 0.49754 0.50024 1.00000
  Ru2 Ru 0.99531 0.00075 0.99693 1.00000
  O1 O 0.14314 0.82742 0.15515 1.00000
  O2 O 0.84645 0.16809 0.83896 1.00000
  O3 O 0.48166 0.75877 0.62757 1.00000
  O4 O 0.51300 0.23175 0.37533 1.00000
  O5 O 0.19209 0.52314 0.84235 1.00000
  O6 O 0.78643 0.48279 0.16964 1.00000
  O7 O 0.19986 0.90235 0.81383 1.00000
  O8 O 0.79169 0.10063 0.17836 1.00000
  O9 O 0.27694 0.56414 0.29582 1.00000
  O10 O 0.72808 0.43762 0.68638 1.00000
  O11 O 0.60691 0.77702 0.93538 1.00000
  O12 O 0.37410 0.22960 0.07232 1.00000
  O13 O 0.12230 0.28812 0.58750 1.00000
  O14 O 0.89751 0.71551 0.42244 1.00000
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