Navigation

HEAS Data Platform · Materials Science Database

MnAl2Zn3(CuSe4)2

Alexandria ALEX

Alex-ID: agm010744302 · Space group: P1 (#1)

Basic Information

Formula
MnAl2Zn3(CuSe4)2
Alex-ID
agm010744302
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
370.51
ų
Cell a
6.6213
Å
Cell b
6.9530
Å
Cell c
8.0481
Å
α angle
90.00
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2Zn3(CuSe4)2
Mn
1.00 · 6.3%
Al
2.00 · 12.5%
Zn
3.00 · 18.8%
Cu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.6193
eV/atom
Corrected total energy
-66.6491
eV
Raw total energy
-66.6491
eV

Electronic Structure

Indirect band gap
0.8461
eV
Direct band gap
0.8461
eV
DOS at Fermi level
-0.0161
Total magnetisation
4.9948
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

Al2ZnSe4 Mn2CuSe4 ZnSe Cu

Computed at

2024-04-06 15:34:55

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: agm010744302).

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 agm010744302
data_agm010744302
_cell_length_a     6.62131
_cell_length_b     6.95297
_cell_length_c     8.04805
_cell_angle_alpha  89.99807
_cell_angle_beta   90.04788
_cell_angle_gamma  89.99814
_cell_volume       370.51451
_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
  Mn1 Mn 0.00506 0.83239 0.75082 1.00000
  Al1 Al 0.50161 0.67031 0.49830 1.00000
  Al2 Al 0.00020 0.32908 0.00192 1.00000
  Zn1 Zn 0.00312 0.83149 0.24872 1.00000
  Zn2 Zn 0.50384 0.17000 0.74915 1.00000
  Zn3 Zn 0.50307 0.16802 0.25081 1.00000
  Cu1 Cu 0.00544 0.34051 0.49870 1.00000
  Cu2 Cu 0.50425 0.65859 0.00199 1.00000
  Se1 Se 0.86792 0.66568 0.49671 1.00000
  Se2 Se 0.36814 0.33217 0.00034 1.00000
  Se3 Se 0.37366 0.34261 0.49956 1.00000
  Se4 Se 0.87272 0.65517 0.00288 1.00000
  Se5 Se 0.38756 0.82829 0.75000 1.00000
  Se6 Se 0.38010 0.82893 0.24887 1.00000
  Se7 Se 0.88050 0.17688 0.74976 1.00000
  Se8 Se 0.88042 0.16990 0.25148 1.00000
Get direct link