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Ba(CaH2)3

Alexandria ALEX

Alex-ID: agm073029162 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ba(CaH2)3
Alex-ID
agm073029162
Elements
3
Sites
20
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
360.57
ų
Cell a
7.8404
Å
Cell b
7.8404
Å
Cell c
6.7729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CaH2)3
Ba
2.00 · 10.0%
Ca
6.00 · 30.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
-0.3948
eV/atom
Corrected total energy
-62.6301
eV
Raw total energy
-62.6301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2288
eV
DOS at Fermi level
4.8218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2752_spg194

Decomposition

CaH2 Ba

Computed at

2024-10-28 23:42:42

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: agm073029162).

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 agm073029162
data_agm073029162
_cell_length_a     7.84042
_cell_length_b     7.84042
_cell_length_c     6.77289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       360.56504
_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
  Ba1 Ba 0.33333 0.66667 0.75000 1.00000
  Ba2 Ba 0.66667 0.33333 0.25000 1.00000
  Ca1 Ca 0.15150 0.30300 0.25000 1.00000
  Ca2 Ca 0.84850 0.69700 0.75000 1.00000
  Ca3 Ca 0.84850 0.15150 0.75000 1.00000
  Ca4 Ca 0.15150 0.84850 0.25000 1.00000
  Ca5 Ca 0.69700 0.84850 0.25000 1.00000
  Ca6 Ca 0.30300 0.15150 0.75000 1.00000
  H1 H 0.15599 0.31197 0.58867 1.00000
  H2 H 0.84401 0.68803 0.41133 1.00000
  H3 H 0.84401 0.15599 0.08867 1.00000
  H4 H 0.15599 0.84401 0.91133 1.00000
  H5 H 0.68803 0.84401 0.58867 1.00000
  H6 H 0.31197 0.15599 0.41133 1.00000
  H7 H 0.84401 0.68803 0.08867 1.00000
  H8 H 0.15599 0.31197 0.91133 1.00000
  H9 H 0.15599 0.84401 0.58867 1.00000
  H10 H 0.84401 0.15599 0.41133 1.00000
  H11 H 0.31197 0.15599 0.08867 1.00000
  H12 H 0.68803 0.84401 0.91133 1.00000
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