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K2Ho3Mn2

Alexandria ALEX

Alex-ID: agm008945181 · Space group: Cmmm (#65)

Basic Information

Formula
K2Ho3Mn2
Alex-ID
agm008945181
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
239.34
ų
Cell a
4.0726
Å
Cell b
3.6389
Å
Cell c
16.7521
Å
α angle
96.19
°
β angle
104.05
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ho3Mn2
K
2.00 · 28.6%
Ho
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4126
eV/atom
Formation energy
0.4110
eV/atom
Corrected total energy
-31.4021
eV
Raw total energy
-31.4021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.7070
Total magnetisation
1.1363
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Ho2Mn17 K Ho

Computed at

2024-07-18 12:03:26.867864

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: agm008945181).

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 agm008945181
data_agm008945181
_cell_length_a     4.07259
_cell_length_b     3.63888
_cell_length_c     16.75205
_cell_angle_alpha  96.18644
_cell_angle_beta   104.05469
_cell_angle_gamma  90.00817
_cell_volume       239.33693
_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 0.79990 0.40000 0.79977 1.00000
  K2 K 0.20010 0.60000 0.20023 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.90621 0.20355 0.40624 1.00000
  Ho3 Ho 0.09379 0.79645 0.59376 1.00000
  Mn1 Mn 0.46527 0.73293 0.46548 1.00000
  Mn2 Mn 0.53473 0.26707 0.53452 1.00000
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