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KAc9La2

Alexandria ALEX

Alex-ID: agm102006078 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
KAc9La2
Alex-ID
agm102006078
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
551.12
ų
Cell a
12.7173
Å
Cell b
12.7173
Å
Cell c
3.9348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAc9La2
K
1.00 · 8.3%
Ac
9.00 · 75.0%
La
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
0.0782
eV/atom
Corrected total energy
-46.9949
eV
Raw total energy
-46.9949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.7779
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

AcLa11 K Ac

Computed at

2025-05-19 20:56:55

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: agm102006078).

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 agm102006078
data_agm102006078
_cell_length_a     12.71734
_cell_length_b     12.71734
_cell_length_c     3.93478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99963
_cell_volume       551.11895
_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 0.00000 1.00000
  Ac1 Ac 0.18356 0.81644 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 0.18361 0.36719 0.50000 1.00000
  Ac5 Ac 0.81644 0.18356 0.50000 1.00000
  Ac6 Ac 0.36719 0.18361 0.50000 1.00000
  Ac7 Ac 0.81639 0.63281 0.50000 1.00000
  Ac8 Ac 0.50000 0.00000 0.00000 1.00000
  Ac9 Ac 0.63281 0.81639 0.50000 1.00000
  La1 La 0.33331 0.66669 0.00000 1.00000
  La2 La 0.66669 0.33331 0.00000 1.00000
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