YZr(InSe2)3

Alexandria ALEX

Alex-ID: agm071486568 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

YZr(InSe2)3

Alex-ID

agm071486568

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,534.42

Å³

Cell a

11.5340

Cell b

11.5340

Cell c

11.5340

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

YZr(InSe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.2047

eV/atom

Formation energy

-0.8232

eV/atom

Corrected total energy

-213.2736

Raw total energy

-213.2736

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

35.3048

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D6_57_spg198

Decomposition

Zr4InSe8 Y2Se3 In InSe

Computed at

2024-09-10 13:21:15.965989

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: agm071486568).

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 agm071486568
data_agm071486568
_cell_length_a     11.53405
_cell_length_b     11.53405
_cell_length_c     11.53405
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1534.42310
_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
  Y1 Y 0.12500 0.12500 0.12500 1.00000
  Y2 Y 0.37500 0.87500 0.62500 1.00000
  Y3 Y 0.87500 0.62500 0.37500 1.00000
  Y4 Y 0.62500 0.37500 0.87500 1.00000
  Zr1 Zr 0.62500 0.62500 0.62500 1.00000
  Zr2 Zr 0.87500 0.37500 0.12500 1.00000
  Zr3 Zr 0.37500 0.12500 0.87500 1.00000
  Zr4 Zr 0.12500 0.87500 0.37500 1.00000
  In1 In 0.12500 0.63428 0.61572 1.00000
  In2 In 0.37500 0.36572 0.11572 1.00000
  In3 In 0.87500 0.13428 0.88428 1.00000
  In4 In 0.62500 0.86572 0.38428 1.00000
  In5 In 0.61572 0.12500 0.63428 1.00000
  In6 In 0.11572 0.37500 0.36572 1.00000
  In7 In 0.88428 0.87500 0.13428 1.00000
  In8 In 0.38428 0.62500 0.86572 1.00000
  In9 In 0.63428 0.61572 0.12500 1.00000
  In10 In 0.36572 0.11572 0.37500 1.00000
  In11 In 0.13428 0.88428 0.87500 1.00000
  In12 In 0.86572 0.38428 0.62500 1.00000
  Se1 Se 0.12712 0.87503 0.61250 1.00000
  Se2 Se 0.37288 0.12497 0.11250 1.00000
  Se3 Se 0.87288 0.37503 0.88750 1.00000
  Se4 Se 0.62712 0.62497 0.38750 1.00000
  Se5 Se 0.61250 0.12712 0.87503 1.00000
  Se6 Se 0.11250 0.37288 0.12497 1.00000
  Se7 Se 0.88750 0.87288 0.37503 1.00000
  Se8 Se 0.38750 0.62712 0.62497 1.00000
  Se9 Se 0.87503 0.61250 0.12712 1.00000
  Se10 Se 0.12497 0.11250 0.37288 1.00000
  Se11 Se 0.37503 0.88750 0.87288 1.00000
  Se12 Se 0.62497 0.38750 0.62712 1.00000
  Se13 Se 0.12503 0.87712 0.13750 1.00000
  Se14 Se 0.37497 0.12288 0.63750 1.00000
  Se15 Se 0.62503 0.62288 0.86250 1.00000
  Se16 Se 0.87497 0.37712 0.36250 1.00000
  Se17 Se 0.37712 0.36250 0.87497 1.00000
  Se18 Se 0.62288 0.86250 0.62503 1.00000
  Se19 Se 0.12288 0.63750 0.37497 1.00000
  Se20 Se 0.87712 0.13750 0.12503 1.00000
  Se21 Se 0.86250 0.62503 0.62288 1.00000
  Se22 Se 0.36250 0.87497 0.37712 1.00000
  Se23 Se 0.13750 0.12503 0.87712 1.00000
  Se24 Se 0.63750 0.37497 0.12288 1.00000

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