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MgZnCu4(GeSe4)2

Alexandria ALEX

Alex-ID: agm010300501 · Space group: P1 (#1)

Basic Information

Formula
MgZnCu4(GeSe4)2
Alex-ID
agm010300501
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
367.96
ų
Cell a
5.6884
Å
Cell b
6.9648
Å
Cell c
10.6418
Å
α angle
77.38
°
β angle
74.50
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnCu4(GeSe4)2
Mg
1.00 · 6.3%
Zn
1.00 · 6.3%
Cu
4.00 · 25.0%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.4079
eV/atom
Corrected total energy
-63.1985
eV
Raw total energy
-63.1985
eV

Electronic Structure

Indirect band gap
0.0323
eV
Direct band gap
0.0323
eV
DOS at Fermi level
1.5688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E8_34_spg1

Decomposition

Cu5Ge2Se7 ZnSe MgSe GeSe

Computed at

2024-05-11 23:59:04.096585

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: agm010300501).

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 agm010300501
data_agm010300501
_cell_length_a     5.68843
_cell_length_b     6.96476
_cell_length_c     10.64179
_cell_angle_alpha  77.37833
_cell_angle_beta   74.50122
_cell_angle_gamma  65.88931
_cell_volume       367.95897
_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 0.25037 0.37483 0.12476 1.00000
  Zn1 Zn 0.25004 0.87531 0.62510 1.00000
  Cu1 Cu 0.74873 0.62735 0.87269 1.00000
  Cu2 Cu 0.75117 0.12264 0.37725 1.00000
  Cu3 Cu 0.00221 0.99753 0.99803 1.00000
  Cu4 Cu 0.99809 0.50200 0.50214 1.00000
  Ge1 Ge 0.50297 0.24990 0.74718 1.00000
  Ge2 Ge 0.49706 0.75023 0.25282 1.00000
  Se1 Se 0.85497 0.69906 0.05924 1.00000
  Se2 Se 0.87368 0.19127 0.55876 1.00000
  Se3 Se 0.38248 0.43609 0.32223 1.00000
  Se4 Se 0.37983 0.93622 0.81404 1.00000
  Se5 Se 0.12079 0.56101 0.69004 1.00000
  Se6 Se 0.11490 0.04961 0.19131 1.00000
  Se7 Se 0.64227 0.31229 0.92788 1.00000
  Se8 Se 0.63045 0.81465 0.43651 1.00000
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