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MnCu4Hg(GeSe4)2

Alexandria ALEX

Alex-ID: agm010341698 · Space group: C2 (#5)

Basic Information

Formula
MnCu4Hg(GeSe4)2
Alex-ID
agm010341698
Elements
5
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
376.90
ų
Cell a
7.0327
Å
Cell b
7.0327
Å
Cell c
8.0991
Å
α angle
89.97
°
β angle
89.97
°
γ angle
109.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu4Hg(GeSe4)2
Mn
1.00 · 6.3%
Cu
4.00 · 25.0%
Hg
1.00 · 6.3%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.2418
eV/atom
Corrected total energy
-67.1980
eV
Raw total energy
-67.1980
eV

Electronic Structure

Indirect band gap
0.0360
eV
Direct band gap
0.0469
eV
DOS at Fermi level
1.0003
Total magnetisation
4.9618
μB

Additional Information

Prototype ID

ABC2D4E8_33_spg5

Decomposition

Cu5Ge2Se7 MnSe2 Hg GeSe

Computed at

2024-05-14 15:32:59.098082

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: agm010341698).

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 agm010341698
data_agm010341698
_cell_length_a     7.03270
_cell_length_b     7.03270
_cell_length_c     8.09908
_cell_angle_alpha  89.97171
_cell_angle_beta   89.97171
_cell_angle_gamma  109.79371
_cell_volume       376.90423
_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 0.49913 0.50087 0.50000 1.00000
  Cu1 Cu 0.00272 0.99728 0.50000 1.00000
  Cu2 Cu 0.49763 0.50237 0.00000 1.00000
  Cu3 Cu 0.00473 0.50444 0.74427 1.00000
  Cu4 Cu 0.49556 0.99527 0.25573 1.00000
  Hg1 Hg 0.00026 0.99974 0.00000 1.00000
  Ge1 Ge 0.99773 0.49791 0.25115 1.00000
  Ge2 Ge 0.50209 0.00227 0.74885 1.00000
  Se1 Se 0.37491 0.62852 0.75692 1.00000
  Se2 Se 0.86494 0.12912 0.27191 1.00000
  Se3 Se 0.87088 0.13506 0.72809 1.00000
  Se4 Se 0.37148 0.62509 0.24308 1.00000
  Se5 Se 0.86330 0.59488 0.99705 1.00000
  Se6 Se 0.36723 0.11772 0.50184 1.00000
  Se7 Se 0.88228 0.63277 0.49816 1.00000
  Se8 Se 0.40512 0.13670 0.00295 1.00000
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