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K(BaH2)4

Alexandria ALEX

Alex-ID: agm098044288 · Space group: Cmmm (#65)

Basic Information

Formula
K(BaH2)4
Alex-ID
agm098044288
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
269.45
ų
Cell a
4.5175
Å
Cell b
9.1373
Å
Cell c
9.2098
Å
α angle
120.27
°
β angle
90.00
°
γ angle
119.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(BaH2)4
K
1.00 · 7.7%
Ba
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.4567
eV/atom
Corrected total energy
-40.6487
eV
Raw total energy
-40.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2823
eV
DOS at Fermi level
2.4159
Total magnetisation
0.9061
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

BaH2 K

Computed at

2025-06-21 19:59:34

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: agm098044288).

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 agm098044288
data_agm098044288
_cell_length_a     4.51754
_cell_length_b     9.13735
_cell_length_c     9.20978
_cell_angle_alpha  120.26548
_cell_angle_beta   89.99842
_cell_angle_gamma  119.57647
_cell_volume       269.45166
_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 0.49996 0.46152 0.23075 1.00000
  Ba1 Ba 0.97062 0.93294 0.96648 1.00000
  Ba2 Ba 0.99988 0.46155 0.51097 1.00000
  Ba3 Ba 0.00014 0.46159 0.95059 1.00000
  Ba4 Ba 0.02942 0.99014 0.49507 1.00000
  H1 H 0.25382 0.21494 0.34635 1.00000
  H2 H 0.25879 0.72108 0.86053 1.00000
  H3 H 0.23463 0.69656 0.34828 1.00000
  H4 H 0.25408 0.21500 0.86862 1.00000
  H5 H 0.74623 0.70814 0.11523 1.00000
  H6 H 0.74124 0.20203 0.60103 1.00000
  H7 H 0.76523 0.22641 0.11321 1.00000
  H8 H 0.74595 0.70808 0.59288 1.00000
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