Mg(ZrSe2)4

Alexandria ALEX

Alex-ID: agm062291263 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula

Mg(ZrSe2)4

Alex-ID

agm062291263

Elements

Sites

Space group

P6_3/mmc (#194)

Crystal system

hexagonal

Volume

649.96

Å³

Cell a

7.4238

Cell b

7.4238

Cell c

13.6178

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(ZrSe2)4

2.00 · 7.7%

8.00 · 30.8%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0655

eV/atom

Formation energy

-1.2674

eV/atom

Corrected total energy

-160.3755

Raw total energy

-160.3755

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.9514

Total magnetisation

4.0293

μB

Additional Information

Prototype ID

AB4C8_24_spg194

Decomposition

Mg(ZrSe2)4

Computed at

2024-11-10 09:55:10.757991

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: agm062291263).

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 agm062291263
data_agm062291263
_cell_length_a     7.42381
_cell_length_b     7.42381
_cell_length_c     13.61777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       649.96487
_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 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.25000 1.00000
  Zr2 Zr 0.00000 0.00000 0.75000 1.00000
  Zr3 Zr 0.50562 0.01124 0.25000 1.00000
  Zr4 Zr 0.98876 0.49438 0.25000 1.00000
  Zr5 Zr 0.50562 0.49438 0.25000 1.00000
  Zr6 Zr 0.49438 0.98876 0.75000 1.00000
  Zr7 Zr 0.01124 0.50562 0.75000 1.00000
  Zr8 Zr 0.49438 0.50562 0.75000 1.00000
  Se1 Se 0.33333 0.66667 0.87685 1.00000
  Se2 Se 0.66667 0.33333 0.12315 1.00000
  Se3 Se 0.66667 0.33333 0.37685 1.00000
  Se4 Se 0.33333 0.66667 0.62315 1.00000
  Se5 Se 0.16716 0.83284 0.37479 1.00000
  Se6 Se 0.16716 0.33432 0.37479 1.00000
  Se7 Se 0.66568 0.83284 0.37479 1.00000
  Se8 Se 0.83284 0.16716 0.62521 1.00000
  Se9 Se 0.83284 0.66568 0.62521 1.00000
  Se10 Se 0.33432 0.16716 0.62521 1.00000
  Se11 Se 0.83284 0.16716 0.87479 1.00000
  Se12 Se 0.83284 0.66568 0.87479 1.00000
  Se13 Se 0.33432 0.16716 0.87479 1.00000
  Se14 Se 0.16716 0.83284 0.12521 1.00000
  Se15 Se 0.16716 0.33432 0.12521 1.00000
  Se16 Se 0.66568 0.83284 0.12521 1.00000

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