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Mg3(Cu2Se)2

Alexandria ALEX

Alex-ID: agm005505015 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(Cu2Se)2
Alex-ID
agm005505015
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.25
ų
Cell a
4.5328
Å
Cell b
4.5328
Å
Cell c
9.6328
Å
α angle
86.53
°
β angle
86.53
°
γ angle
55.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(Cu2Se)2
Mg
3.00 · 33.3%
Cu
4.00 · 44.4%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3568
eV/atom
Formation energy
-0.2368
eV/atom
Corrected total energy
-30.5364
eV
Raw total energy
-30.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1122
eV
DOS at Fermi level
1.0405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_232_spg12

Decomposition

MgCu2 Cu MgSe

Computed at

2023-03-19 13:52:17.334533

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: agm005505015).

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 agm005505015
data_agm005505015
_cell_length_a     4.53283
_cell_length_b     4.53283
_cell_length_c     9.63280
_cell_angle_alpha  86.53276
_cell_angle_beta   86.53276
_cell_angle_gamma  55.76770
_cell_volume       163.25015
_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 0.15922 0.15922 0.41917 1.00000
  Mg2 Mg 0.84078 0.84078 0.58083 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.15713 0.15713 0.69664 1.00000
  Cu2 Cu 0.84287 0.84287 0.30336 1.00000
  Cu3 Cu 0.51659 0.51659 0.62738 1.00000
  Cu4 Cu 0.48341 0.48341 0.37262 1.00000
  Se1 Se 0.36753 0.36753 0.86064 1.00000
  Se2 Se 0.63247 0.63247 0.13936 1.00000
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