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Mg2Cu2Se3

Alexandria ALEX

Alex-ID: agm005488245 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg2Cu2Se3
Alex-ID
agm005488245
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
152.00
ų
Cell a
12.8961
Å
Cell b
12.8961
Å
Cell c
2.6877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cu2Se3
Mg
2.00 · 28.6%
Cu
2.00 · 28.6%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.9246
eV/atom
Formation energy
0.1700
eV/atom
Corrected total energy
-20.7912
eV
Raw total energy
-20.7912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
1.8676
Total magnetisation
0.0550
μB

Additional Information

Prototype ID

A2B2C3_129_spg65

Decomposition

Cu3Se2 Cu MgSe

Computed at

2023-03-17 23:43:28.744678

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: agm005488245).

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 agm005488245
data_agm005488245
_cell_length_a     12.89611
_cell_length_b     12.89611
_cell_length_c     2.68772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.11963
_cell_volume       152.00379
_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 0.28060 0.71940 0.50000 1.00000
  Mg2 Mg 0.71940 0.28060 0.50000 1.00000
  Cu1 Cu 0.18170 0.81830 0.00000 1.00000
  Cu2 Cu 0.81830 0.18170 0.00000 1.00000
  Se1 Se 0.38069 0.61931 0.50000 1.00000
  Se2 Se 0.61931 0.38069 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
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