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Mg2CuSe

Alexandria ALEX

Alex-ID: agm005489922 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Mg2CuSe
Alex-ID
agm005489922
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
155.25
ų
Cell a
3.7292
Å
Cell b
5.6976
Å
Cell c
7.3067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuSe
Mg
4.00 · 50.0%
Cu
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3125
eV/atom
Formation energy
-0.3690
eV/atom
Corrected total energy
-24.6318
eV
Raw total energy
-24.6318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6670_spg7

Decomposition

MgCu2 Mg2Cu MgSe

Computed at

2023-03-19 01:04:35.300297

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: agm005489922).

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 agm005489922
data_agm005489922
_cell_length_a     3.72918
_cell_length_b     5.69764
_cell_length_c     7.30671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.24941
_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 0.50000 0.70913 0.28736 1.00000
  Mg2 Mg 0.50000 0.70913 0.71264 1.00000
  Mg3 Mg 0.00000 0.29087 0.21264 1.00000
  Mg4 Mg 0.00000 0.29087 0.78736 1.00000
  Cu1 Cu 0.50000 0.32853 0.50000 1.00000
  Cu2 Cu 0.00000 0.67147 0.00000 1.00000
  Se1 Se 0.50000 0.01897 0.00000 1.00000
  Se2 Se 0.00000 0.98103 0.50000 1.00000
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