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MnCu2AsO8

Alexandria ALEX

Alex-ID: agm004887435 · Space group: I-4m2 (#119)

Basic Information

Formula
MnCu2AsO8
Alex-ID
agm004887435
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
136.11
ų
Cell a
5.6133
Å
Cell b
5.6133
Å
Cell c
5.6133
Å
α angle
108.90
°
β angle
108.90
°
γ angle
110.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu2AsO8
Mn
1.00 · 8.3%
Cu
2.00 · 16.7%
As
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3548
eV/atom
Formation energy
-0.9540
eV/atom
Corrected total energy
-73.2520
eV
Raw total energy
-65.9529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
5.9250
Total magnetisation
2.0396
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

Cu5O6 MnO2 Mn(AsO3)2 CuO5

Computed at

2023-01-04 14:50:29.571513

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: agm004887435).

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 agm004887435
data_agm004887435
_cell_length_a     5.61328
_cell_length_b     5.61328
_cell_length_c     5.61328
_cell_angle_alpha  108.90312
_cell_angle_beta   108.90312
_cell_angle_gamma  110.61350
_cell_volume       136.11288
_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
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.37945 0.18048 0.19897 1.00000
  O2 O 0.40668 0.70805 0.30137 1.00000
  O3 O 0.40668 0.10531 0.69863 1.00000
  O4 O 0.98151 0.18048 0.80103 1.00000
  O5 O 0.89469 0.59332 0.30137 1.00000
  O6 O 0.81952 0.01849 0.19897 1.00000
  O7 O 0.81952 0.62055 0.80103 1.00000
  O8 O 0.29195 0.59332 0.69863 1.00000
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