Navigation

HEAS Data Platform · Materials Science Database

KCa2H3

Alexandria ALEX

Alex-ID: agm006445461 · Space group: C2/m (#12)

Basic Information

Formula
KCa2H3
Alex-ID
agm006445461
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.76
ų
Cell a
8.7614
Å
Cell b
8.7614
Å
Cell c
8.6037
Å
α angle
77.52
°
β angle
77.52
°
γ angle
24.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa2H3
K
2.00 · 16.7%
Ca
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-0.3581
eV/atom
Corrected total energy
-33.9480
eV
Raw total energy
-33.9480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
4.9581
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3_183_spg12

Decomposition

CaH2 K Ca

Computed at

2024-02-27 11:31:39.250381

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: agm006445461).

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 agm006445461
data_agm006445461
_cell_length_a     8.76139
_cell_length_b     8.76139
_cell_length_c     8.60374
_cell_angle_alpha  77.52488
_cell_angle_beta   77.52488
_cell_angle_gamma  24.85886
_cell_volume       270.76147
_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 0.83297 0.83297 0.60316 1.00000
  K2 K 0.16703 0.16703 0.39684 1.00000
  Ca1 Ca 0.50188 0.50188 0.78389 1.00000
  Ca2 Ca 0.49812 0.49812 0.21611 1.00000
  Ca3 Ca 0.84115 0.84115 0.03274 1.00000
  Ca4 Ca 0.15885 0.15885 0.96726 1.00000
  H1 H 0.29975 0.29975 0.89461 1.00000
  H2 H 0.93113 0.93113 0.80007 1.00000
  H3 H 0.57851 0.57851 0.96552 1.00000
  H4 H 0.42149 0.42149 0.03448 1.00000
  H5 H 0.06887 0.06887 0.19993 1.00000
  H6 H 0.70025 0.70025 0.10539 1.00000
Get direct link