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K2HfMnSe4

Alexandria ALEX

Alex-ID: agm004766069 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
K2HfMnSe4
Alex-ID
agm004766069
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.38
ų
Cell a
3.9662
Å
Cell b
7.0015
Å
Cell c
7.9384
Å
α angle
107.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HfMnSe4
K
2.00 · 25.0%
Hf
1.00 · 12.5%
Mn
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.0944
eV/atom
Corrected total energy
-44.0451
eV
Raw total energy
-44.0451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
0.4667
Total magnetisation
4.9807
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

K2Hf2MnSe6 K2MnSe2

Computed at

2023-01-22 01:47:01.186128

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: agm004766069).

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 agm004766069
data_agm004766069
_cell_length_a     3.96624
_cell_length_b     7.00151
_cell_length_c     7.93841
_cell_angle_alpha  107.37943
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.38316
_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 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.23374 0.18616 1.00000
  Se2 Se 0.50000 0.76626 0.81384 1.00000
  Se3 Se 0.00000 0.27749 0.80134 1.00000
  Se4 Se 0.00000 0.72251 0.19866 1.00000
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