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Mg(CuSe)2

Alexandria ALEX

Alex-ID: agm005508199 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg(CuSe)2
Alex-ID
agm005508199
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
106.68
ų
Cell a
5.1227
Å
Cell b
5.1227
Å
Cell c
4.0690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CuSe)2
Mg
1.00 · 20.0%
Cu
2.00 · 40.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3688
eV/atom
Formation energy
-0.1842
eV/atom
Corrected total energy
-17.8168
eV
Raw total energy
-17.8168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1890
eV
DOS at Fermi level
1.5779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2175_spg65

Decomposition

Cu3Se2 Cu MgSe

Computed at

2023-03-20 07:16:56.877506

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: agm005508199).

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 agm005508199
data_agm005508199
_cell_length_a     5.12270
_cell_length_b     5.12270
_cell_length_c     4.06904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.47684
_cell_volume       106.68012
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.73481 0.26519 0.00000 1.00000
  Cu2 Cu 0.26519 0.73481 0.00000 1.00000
  Se1 Se 0.24722 0.24722 0.00000 1.00000
  Se2 Se 0.75278 0.75278 0.00000 1.00000
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