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MnCdCu4(GeSe4)2

Alexandria ALEX

Alex-ID: agm010301432 · Space group: P-42m (#111)

Basic Information

Formula
MnCdCu4(GeSe4)2
Alex-ID
agm010301432
Elements
5
Sites
16
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
374.29
ų
Cell a
5.7753
Å
Cell b
5.7753
Å
Cell c
11.2216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCdCu4(GeSe4)2
Mn
1.00 · 6.3%
Cd
1.00 · 6.3%
Cu
4.00 · 25.0%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.3020
eV/atom
Corrected total energy
-68.7252
eV
Raw total energy
-68.7252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8425
Total magnetisation
4.9722
μB

Additional Information

Prototype ID

ABC2D4E8_30_spg6

Decomposition

Mn2CuSe4 Cu5Ge2Se7 CdSe Cu GeSe

Computed at

2024-05-04 12:50:14.683650

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: agm010301432).

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 agm010301432
data_agm010301432
_cell_length_a     5.77534
_cell_length_b     5.77534
_cell_length_c     11.22158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.29084
_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 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.75487 1.00000
  Cu2 Cu 0.00000 0.50000 0.24513 1.00000
  Cu3 Cu 0.00000 0.50000 0.75487 1.00000
  Cu4 Cu 0.50000 0.00000 0.24513 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.73276 0.73276 0.63769 1.00000
  Se2 Se 0.24168 0.24168 0.12907 1.00000
  Se3 Se 0.26724 0.26724 0.63769 1.00000
  Se4 Se 0.75832 0.75832 0.12907 1.00000
  Se5 Se 0.75832 0.24168 0.87093 1.00000
  Se6 Se 0.26724 0.73276 0.36231 1.00000
  Se7 Se 0.24168 0.75832 0.87093 1.00000
  Se8 Se 0.73276 0.26724 0.36231 1.00000
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