MnZn3(CrSe2)8

Alexandria ALEX

Alex-ID: agm021015719 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula

MnZn3(CrSe2)8

Alex-ID

agm021015719

Elements

Sites

Space group

P-4m2 (#115)

Crystal system

tetragonal

Volume

597.65

Å³

Cell a

7.5043

Cell b

7.5043

Cell c

10.6127

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnZn3(CrSe2)8

1.00 · 3.6%

3.00 · 10.7%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5717

eV/atom

Corrected total energy

-161.8491

Raw total energy

-161.8491

Electronic Structure

Indirect band gap

0.1792

Direct band gap

0.2234

DOS at Fermi level

3.6812

Total magnetisation

28.9957

μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

MnZn3(CrSe2)8

Computed at

2024-08-25 21:27:43.800344

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: agm021015719).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021015719
data_agm021015719
_cell_length_a     7.50429
_cell_length_b     7.50429
_cell_length_c     10.61268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       597.64546
_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 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.25046 1.00000
  Zn3 Zn 0.00000 0.50000 0.74954 1.00000
  Cr1 Cr 0.75069 0.00000 0.62578 1.00000
  Cr2 Cr 0.24956 0.50000 0.12409 1.00000
  Cr3 Cr 0.24931 0.00000 0.62578 1.00000
  Cr4 Cr 0.75044 0.50000 0.12409 1.00000
  Cr5 Cr 0.00000 0.24931 0.37422 1.00000
  Cr6 Cr 0.50000 0.75044 0.87591 1.00000
  Cr7 Cr 0.50000 0.24956 0.87591 1.00000
  Cr8 Cr 0.00000 0.75069 0.37422 1.00000
  Se1 Se 0.77077 0.50000 0.36412 1.00000
  Se2 Se 0.27101 0.00000 0.86494 1.00000
  Se3 Se 0.22923 0.50000 0.36412 1.00000
  Se4 Se 0.72899 0.00000 0.86494 1.00000
  Se5 Se 0.50000 0.22923 0.63588 1.00000
  Se6 Se 0.00000 0.72899 0.13506 1.00000
  Se7 Se 0.50000 0.77077 0.63588 1.00000
  Se8 Se 0.00000 0.27101 0.13506 1.00000
  Se9 Se 0.22945 0.00000 0.38585 1.00000
  Se10 Se 0.72883 0.50000 0.88502 1.00000
  Se11 Se 0.77055 0.00000 0.38585 1.00000
  Se12 Se 0.27117 0.50000 0.88502 1.00000
  Se13 Se 0.50000 0.27117 0.11498 1.00000
  Se14 Se 0.00000 0.77055 0.61415 1.00000
  Se15 Se 0.50000 0.72883 0.11498 1.00000
  Se16 Se 0.00000 0.22945 0.61415 1.00000

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