Navigation

HEAS Data Platform · Materials Science Database

MgCu2Se

Alexandria ALEX

Alex-ID: agm005496516 · Space group: P4/nmm (#129)

Basic Information

Formula
MgCu2Se
Alex-ID
agm005496516
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
131.43
ų
Cell a
3.5896
Å
Cell b
3.5896
Å
Cell c
10.2000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2Se
Mg
2.00 · 25.0%
Cu
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5011
eV/atom
Formation energy
-0.1283
eV/atom
Corrected total energy
-27.8365
eV
Raw total energy
-27.8365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0637
eV
DOS at Fermi level
1.7971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_54_spg129

Decomposition

Cu MgSe

Computed at

2023-03-19 01:40:22.122528

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: agm005496516).

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 agm005496516
data_agm005496516
_cell_length_a     3.58962
_cell_length_b     3.58962
_cell_length_c     10.20002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.43141
_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 0.50000 0.29971 1.00000
  Mg2 Mg 0.50000 0.00000 0.70029 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.45318 1.00000
  Cu4 Cu 0.00000 0.50000 0.54682 1.00000
  Se1 Se 0.50000 0.00000 0.18848 1.00000
  Se2 Se 0.00000 0.50000 0.81152 1.00000
Get direct link