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Sr2Mn2Cu(AsO)2

Alexandria ALEX

Alex-ID: agm005230128 · Space group: I-4m2 (#119)

Basic Information

Formula
Sr2Mn2Cu(AsO)2
Alex-ID
agm005230128
Elements
5
Sites
9
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
161.80
ų
Cell a
9.8711
Å
Cell b
9.8711
Å
Cell c
9.8711
Å
α angle
155.77
°
β angle
155.77
°
γ angle
34.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mn2Cu(AsO)2
Sr
2.00 · 22.2%
Mn
2.00 · 22.2%
Cu
1.00 · 11.1%
As
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-1.4495
eV/atom
Corrected total energy
-58.1389
eV
Raw total energy
-53.3726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.5777
Total magnetisation
8.9932
μB

Additional Information

Prototype ID

AB2C2D2E2_0_spg139

Decomposition

MnAs SrO Cu

Computed at

2023-04-21 03:37:07.547719

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: agm005230128).

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 agm005230128
data_agm005230128
_cell_length_a     9.87110
_cell_length_b     9.87110
_cell_length_c     9.87110
_cell_angle_alpha  155.77232
_cell_angle_beta   155.77232
_cell_angle_gamma  34.52854
_cell_volume       161.79794
_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
  Sr1 Sr 0.58892 0.58892 0.00000 1.00000
  Sr2 Sr 0.41108 0.41108 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  As1 As 0.83163 0.83163 0.00000 1.00000
  As2 As 0.16837 0.16837 0.00000 1.00000
  O1 O 0.49949 0.99949 0.50000 1.00000
  O2 O 0.00051 0.50051 0.50000 1.00000
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