Navigation

HEAS Data Platform · Materials Science Database

K4Ca2ZrAs4

Alexandria ALEX

Alex-ID: agm020088034 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K4Ca2ZrAs4
Alex-ID
agm020088034
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
711.58
ų
Cell a
7.6015
Å
Cell b
10.3585
Å
Cell c
10.4394
Å
α angle
60.30
°
β angle
87.65
°
γ angle
85.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ca2ZrAs4
K
8.00 · 36.4%
Ca
4.00 · 18.2%
Zr
2.00 · 9.1%
As
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.7866
eV/atom
Corrected total energy
-88.4244
eV
Raw total energy
-88.4244
eV

Electronic Structure

Indirect band gap
1.3614
eV
Direct band gap
1.4245
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_82_spg1

Decomposition

CaZrAs2 KCaAs K5ZrAs3

Computed at

2025-01-26 04:45:28

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: agm020088034).

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 agm020088034
data_agm020088034
_cell_length_a     7.60145
_cell_length_b     10.35846
_cell_length_c     10.43944
_cell_angle_alpha  60.29841
_cell_angle_beta   87.64941
_cell_angle_gamma  85.28274
_cell_volume       711.58035
_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 0.60564 0.05703 0.46435 1.00000
  K2 K 0.10576 0.52144 0.53549 1.00000
  K3 K 0.83045 0.28279 0.84854 1.00000
  K4 K 0.75196 0.87708 0.86191 1.00000
  K5 K 0.80408 0.85754 0.29094 1.00000
  K6 K 0.25205 0.73877 0.13838 1.00000
  K7 K 0.33051 0.13144 0.15116 1.00000
  K8 K 0.30397 0.14847 0.70910 1.00000
  Ca1 Ca 0.59751 0.47196 0.44336 1.00000
  Ca2 Ca 0.61704 0.47057 0.05552 1.00000
  Ca3 Ca 0.09750 0.91515 0.55690 1.00000
  Ca4 Ca 0.11698 0.52615 0.94443 1.00000
  Zr1 Zr 0.50075 0.65912 0.67625 1.00000
  Zr2 Zr 0.00080 0.33522 0.32373 1.00000
  As1 As 0.84415 0.67078 0.69830 1.00000
  As2 As 0.34410 0.36905 0.30177 1.00000
  As3 As 0.84355 0.60447 0.18599 1.00000
  As4 As 0.90896 0.20700 0.17873 1.00000
  As5 As 0.88638 0.19299 0.59423 1.00000
  As6 As 0.40899 0.38597 0.82092 1.00000
  As7 As 0.34341 0.79050 0.81424 1.00000
  As8 As 0.38636 0.78750 0.40575 1.00000
Get direct link