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K4Ba2TiAs4

Alexandria ALEX

Alex-ID: agm020212697 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K4Ba2TiAs4
Alex-ID
agm020212697
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
769.92
ų
Cell a
10.4562
Å
Cell b
10.4562
Å
Cell c
8.1235
Å
α angle
88.96
°
β angle
88.96
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ba2TiAs4
K
8.00 · 36.4%
Ba
4.00 · 18.2%
Ti
2.00 · 9.1%
As
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7802
eV/atom
Corrected total energy
-86.6591
eV
Raw total energy
-86.6591
eV

Electronic Structure

Indirect band gap
1.1409
eV
Direct band gap
1.1409
eV
DOS at Fermi level
-0.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_82_spg1

Decomposition

K4Ba2TiAs4

Computed at

2024-09-04 14:34:35.340315

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: agm020212697).

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 agm020212697
data_agm020212697
_cell_length_a     10.45623
_cell_length_b     10.45623
_cell_length_c     8.12351
_cell_angle_alpha  88.96164
_cell_angle_beta   88.96164
_cell_angle_gamma  119.83888
_cell_volume       769.91678
_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 0.47374 0.94498 0.39153 1.00000
  K2 K 0.94498 0.47374 0.89153 1.00000
  K3 K 0.86618 0.72430 0.19012 1.00000
  K4 K 0.26955 0.12759 0.23795 1.00000
  K5 K 0.85460 0.13835 0.21328 1.00000
  K6 K 0.12759 0.26955 0.73795 1.00000
  K7 K 0.72430 0.86618 0.69012 1.00000
  K8 K 0.13835 0.85460 0.71328 1.00000
  Ba1 Ba 0.06109 0.53285 0.39786 1.00000
  Ba2 Ba 0.47579 0.53331 0.38923 1.00000
  Ba3 Ba 0.53285 0.06109 0.89786 1.00000
  Ba4 Ba 0.53331 0.47579 0.88923 1.00000
  Ti1 Ti 0.66421 0.33213 0.49805 1.00000
  Ti2 Ti 0.33213 0.66421 0.99805 1.00000
  As1 As 0.65314 0.33259 0.18724 1.00000
  As2 As 0.33259 0.65314 0.68724 1.00000
  As3 As 0.20801 0.40513 0.11889 1.00000
  As4 As 0.59883 0.79646 0.08562 1.00000
  As5 As 0.20703 0.79915 0.09975 1.00000
  As6 As 0.79646 0.59883 0.58562 1.00000
  As7 As 0.40513 0.20801 0.61889 1.00000
  As8 As 0.79915 0.20703 0.59975 1.00000
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