Navigation

HEAS Data Platform · Materials Science Database

MgZn3In2(CuSe4)2

Alexandria ALEX

Alex-ID: agm010735634 · Space group: P1 (#1)

Basic Information

Formula
MgZn3In2(CuSe4)2
Alex-ID
agm010735634
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
399.25
ų
Cell a
6.7744
Å
Cell b
7.1382
Å
Cell c
8.2563
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn3In2(CuSe4)2
Mg
1.00 · 6.3%
Zn
3.00 · 18.8%
In
2.00 · 12.5%
Cu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.6144
eV/atom
Corrected total energy
-57.0444
eV
Raw total energy
-57.0444
eV

Electronic Structure

Indirect band gap
0.3250
eV
Direct band gap
0.3250
eV
DOS at Fermi level
0.0589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

ZnSe MgSe InCuSe2

Computed at

2024-04-07 15:38:48

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: agm010735634).

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 agm010735634
data_agm010735634
_cell_length_a     6.77436
_cell_length_b     7.13821
_cell_length_c     8.25634
_cell_angle_alpha  89.98906
_cell_angle_beta   89.99965
_cell_angle_gamma  90.02023
_cell_volume       399.25028
_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 0.00180 0.16377 0.25038 1.00000
  Zn1 Zn 0.00122 0.16598 0.74980 1.00000
  Zn2 Zn 0.50329 0.83181 0.24976 1.00000
  Zn3 Zn 0.50169 0.83555 0.75054 1.00000
  In1 In 0.50272 0.33256 0.50349 1.00000
  In2 In 0.00196 0.66851 0.99556 1.00000
  Cu1 Cu 0.00777 0.66821 0.50380 1.00000
  Cu2 Cu 0.50219 0.33493 0.99674 1.00000
  Se1 Se 0.89265 0.34336 0.50752 1.00000
  Se2 Se 0.39362 0.66187 0.99929 1.00000
  Se3 Se 0.36687 0.68035 0.50084 1.00000
  Se4 Se 0.86353 0.32433 0.99259 1.00000
  Se5 Se 0.38566 0.16302 0.23587 1.00000
  Se6 Se 0.37035 0.16221 0.76576 1.00000
  Se7 Se 0.87099 0.82357 0.26421 1.00000
  Se8 Se 0.87130 0.83996 0.73386 1.00000
Get direct link