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K2ZrMnSe4

Alexandria ALEX

Alex-ID: agm004766070 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
K2ZrMnSe4
Alex-ID
agm004766070
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
271.74
ų
Cell a
7.2296
Å
Cell b
7.2296
Å
Cell c
7.2296
Å
α angle
92.04
°
β angle
118.83
°
γ angle
118.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZrMnSe4
K
2.00 · 25.0%
Zr
1.00 · 12.5%
Mn
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-1.0582
eV/atom
Corrected total energy
-42.3501
eV
Raw total energy
-42.3501
eV

Electronic Structure

Indirect band gap
1.4371
eV
Direct band gap
1.5429
eV
DOS at Fermi level
-0.0001
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

KZrMnSe3 K3(Mn5Se8)4 K2ZrSe3 K2MnSe2

Computed at

2023-01-22 01:47:46.025305

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: agm004766070).

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 agm004766070
data_agm004766070
_cell_length_a     7.22958
_cell_length_b     7.22958
_cell_length_c     7.22958
_cell_angle_alpha  92.04205
_cell_angle_beta   118.82811
_cell_angle_gamma  118.82811
_cell_volume       271.73909
_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
  K1 K 0.50000 0.75000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.25000 0.75000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.58029 0.36374 0.45215 1.00000
  Se2 Se 0.08841 0.21655 0.63626 1.00000
  Se3 Se 0.91159 0.54785 0.12814 1.00000
  Se4 Se 0.41971 0.87186 0.78346 1.00000
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