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KMnHRhSe2

Alexandria ALEX

Alex-ID: agm006387002 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
KMnHRhSe2
Alex-ID
agm006387002
Elements
5
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
113.88
ų
Cell a
3.9527
Å
Cell b
3.9640
Å
Cell c
7.2680
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnHRhSe2
K
1.00 · 16.7%
Mn
1.00 · 16.7%
H
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5630
eV/atom
Corrected total energy
-31.2219
eV
Raw total energy
-31.2219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
2.0269
Total magnetisation
4.0951
μB

Additional Information

Prototype ID

ABCDE2_386_spg6

Decomposition

KMnHRhSe2

Computed at

2024-03-01 17:08:41.716409

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: agm006387002).

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 agm006387002
data_agm006387002
_cell_length_a     3.95273
_cell_length_b     3.96403
_cell_length_c     7.26802
_cell_angle_alpha  89.97591
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.88060
_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 0.00000 0.04519 0.75453 1.00000
  Mn1 Mn 0.00000 0.54555 0.25459 1.00000
  H1 H 0.00000 0.04542 0.25455 1.00000
  Rh1 Rh 0.50000 0.04540 0.25454 1.00000
  Se1 Se 0.50000 0.54506 0.48432 1.00000
  Se2 Se 0.50000 0.54561 0.02481 1.00000
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