Navigation

HEAS Data Platform · Materials Science Database

Mg(CuO2)2

Alexandria ALEX

Alex-ID: agm005245908 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Mg(CuO2)2
Alex-ID
agm005245908
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
297.52
ų
Cell a
5.0651
Å
Cell b
5.7790
Å
Cell c
10.1642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CuO2)2
Mg
4.00 · 14.3%
Cu
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-1.3318
eV/atom
Corrected total energy
-156.2800
eV
Raw total energy
-145.0434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
14.3659
Total magnetisation
13.7511
μB

Additional Information

Prototype ID

AB2C4_51_spg1

Decomposition

Mg(Cu3O4)2 CuO5 MgO

Computed at

2023-05-12 00:02:38.866556

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: agm005245908).

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 agm005245908
data_agm005245908
_cell_length_a     5.06509
_cell_length_b     5.77900
_cell_length_c     10.16422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.51825
_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 0.84324 0.00000 0.50000 1.00000
  Mg2 Mg 0.15676 0.50000 0.00000 1.00000
  Mg3 Mg 0.51592 0.00000 0.00000 1.00000
  Mg4 Mg 0.48408 0.50000 0.50000 1.00000
  Cu1 Cu 0.51365 0.50000 0.23412 1.00000
  Cu2 Cu 0.51365 0.50000 0.76588 1.00000
  Cu3 Cu 0.48635 0.00000 0.26588 1.00000
  Cu4 Cu 0.48635 0.00000 0.73412 1.00000
  Cu5 Cu 0.00000 0.25000 0.25000 1.00000
  Cu6 Cu 0.00000 0.75000 0.75000 1.00000
  Cu7 Cu 0.00000 0.75000 0.25000 1.00000
  Cu8 Cu 0.00000 0.25000 0.75000 1.00000
  O1 O 0.86022 0.50000 0.14390 1.00000
  O2 O 0.86022 0.50000 0.85610 1.00000
  O3 O 0.13978 0.00000 0.35610 1.00000
  O4 O 0.13978 0.00000 0.64390 1.00000
  O5 O 0.19414 0.50000 0.34786 1.00000
  O6 O 0.19414 0.50000 0.65214 1.00000
  O7 O 0.80586 0.00000 0.15214 1.00000
  O8 O 0.80586 0.00000 0.84786 1.00000
  O9 O 0.66490 0.25187 0.36748 1.00000
  O10 O 0.66490 0.74813 0.63252 1.00000
  O11 O 0.33510 0.75187 0.13252 1.00000
  O12 O 0.33510 0.24813 0.86748 1.00000
  O13 O 0.33510 0.24813 0.13252 1.00000
  O14 O 0.33510 0.75187 0.86748 1.00000
  O15 O 0.66490 0.74813 0.36748 1.00000
  O16 O 0.66490 0.25187 0.63252 1.00000
Get direct link