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MgCr8Cu3Se16

Alexandria ALEX

Alex-ID: agm021053262 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
MgCr8Cu3Se16
Alex-ID
agm021053262
Elements
4
Sites
28
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
578.50
ų
Cell a
7.4181
Å
Cell b
7.4181
Å
Cell c
10.5129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr8Cu3Se16
Mg
1.00 · 3.6%
Cr
8.00 · 28.6%
Cu
3.00 · 10.7%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.5300
eV/atom
Corrected total energy
-161.7515
eV
Raw total energy
-161.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1109
Total magnetisation
21.2806
μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

Cr2CuSe4 Cr2Se3 MgSe

Computed at

2024-09-04 21:01:18.843780

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: agm021053262).

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 agm021053262
data_agm021053262
_cell_length_a     7.41808
_cell_length_b     7.41808
_cell_length_c     10.51286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       578.50127
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.75566 0.00000 0.62807 1.00000
  Cr2 Cr 0.24822 0.50000 0.11958 1.00000
  Cr3 Cr 0.24434 0.00000 0.62807 1.00000
  Cr4 Cr 0.75178 0.50000 0.11958 1.00000
  Cr5 Cr 0.00000 0.24434 0.37193 1.00000
  Cr6 Cr 0.50000 0.75178 0.88042 1.00000
  Cr7 Cr 0.50000 0.24822 0.88042 1.00000
  Cr8 Cr 0.00000 0.75566 0.37193 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.25057 1.00000
  Cu3 Cu 0.00000 0.50000 0.74943 1.00000
  Se1 Se 0.77593 0.50000 0.35874 1.00000
  Se2 Se 0.26506 0.00000 0.86979 1.00000
  Se3 Se 0.22407 0.50000 0.35874 1.00000
  Se4 Se 0.73494 0.00000 0.86979 1.00000
  Se5 Se 0.50000 0.22407 0.64126 1.00000
  Se6 Se 0.00000 0.73494 0.13021 1.00000
  Se7 Se 0.50000 0.77593 0.64126 1.00000
  Se8 Se 0.00000 0.26506 0.13021 1.00000
  Se9 Se 0.23504 0.00000 0.38424 1.00000
  Se10 Se 0.73369 0.50000 0.88182 1.00000
  Se11 Se 0.76496 0.00000 0.38424 1.00000
  Se12 Se 0.26631 0.50000 0.88182 1.00000
  Se13 Se 0.50000 0.26631 0.11818 1.00000
  Se14 Se 0.00000 0.76496 0.61576 1.00000
  Se15 Se 0.50000 0.73369 0.11818 1.00000
  Se16 Se 0.00000 0.23504 0.61576 1.00000
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