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HEAS Data Platform · Materials Science Database

MgCu2AsO7

Alexandria ALEX

Alex-ID: agm005508662 · Space group: P1 (#1)

Basic Information

Formula
MgCu2AsO7
Alex-ID
agm005508662
Elements
4
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
146.62
ų
Cell a
5.1318
Å
Cell b
5.3294
Å
Cell c
5.9821
Å
α angle
87.37
°
β angle
115.36
°
γ angle
97.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2AsO7
Mg
1.00 · 9.1%
Cu
2.00 · 18.2%
As
1.00 · 9.1%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
-1.3916
eV/atom
Corrected total energy
-64.5785
eV
Raw total energy
-59.6625
eV

Electronic Structure

Indirect band gap
0.4416
eV
Direct band gap
0.4906
eV
DOS at Fermi level
-0.1567
Total magnetisation
1.0422
μB

Additional Information

Prototype ID

ABC2D7_235_spg1

Decomposition

Cu5O6 Mg(AsO3)2 CuO5 Mg3(AsO4)2

Computed at

2023-03-15 10:51:35.341221

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: agm005508662).

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 agm005508662
data_agm005508662
_cell_length_a     5.13183
_cell_length_b     5.32942
_cell_length_c     5.98206
_cell_angle_alpha  87.36587
_cell_angle_beta   115.36300
_cell_angle_gamma  97.33923
_cell_volume       146.61926
_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 0.49740 0.44368 0.86806 1.00000
  Cu1 Cu 0.22565 0.94851 0.58346 1.00000
  Cu2 Cu 0.00779 0.43486 0.36831 1.00000
  As1 As 0.00367 0.98556 0.01535 1.00000
  O1 O 0.22504 0.84679 0.28928 1.00000
  O2 O 0.71473 0.78675 0.82912 1.00000
  O3 O 0.33653 0.27630 0.52295 1.00000
  O4 O 0.87124 0.25304 0.06494 1.00000
  O5 O 0.12895 0.62039 0.65432 1.00000
  O6 O 0.68036 0.58790 0.22271 1.00000
  O7 O 0.22766 0.09324 0.87051 1.00000
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