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KLi2HoAs2

Alexandria ALEX

Alex-ID: agm048746571 · Space group: P-3m1 (#164)

Basic Information

Formula
KLi2HoAs2
Alex-ID
agm048746571
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
139.14
ų
Cell a
4.3449
Å
Cell b
4.3449
Å
Cell c
8.5107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2HoAs2
K
1.00 · 16.7%
Li
2.00 · 33.3%
Ho
1.00 · 16.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.8928
eV/atom
Corrected total energy
-24.1644
eV
Raw total energy
-24.1644
eV

Electronic Structure

Indirect band gap
0.8993
eV
Direct band gap
1.0957
eV
DOS at Fermi level
-0.0154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

K3As Li3HoAs2 HoAs

Computed at

2025-04-16 15:53:39

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: agm048746571).

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 agm048746571
data_agm048746571
_cell_length_a     4.34493
_cell_length_b     4.34493
_cell_length_c     8.51065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       139.14256
_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 0.00000 0.50000 1.00000
  Li1 Li 0.33333 0.66667 0.77441 1.00000
  Li2 Li 0.66667 0.33333 0.22559 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.19507 1.00000
  As2 As 0.66667 0.33333 0.80493 1.00000
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