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Ba2Ca3H2

Alexandria ALEX

Alex-ID: agm006260076 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba2Ca3H2
Alex-ID
agm006260076
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
489.94
ų
Cell a
6.9743
Å
Cell b
7.0600
Å
Cell c
10.8971
Å
α angle
65.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca3H2
Ba
4.00 · 28.6%
Ca
6.00 · 42.9%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-35.3467
eV
Raw total energy
-35.3467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
13.6017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2217_spg14

Decomposition

CaH2 Ba Ca

Computed at

2024-02-19 14:40:28

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: agm006260076).

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 agm006260076
data_agm006260076
_cell_length_a     6.97430
_cell_length_b     7.05996
_cell_length_c     10.89706
_cell_angle_alpha  65.94120
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.94082
_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 0.44975 0.19596 0.09876 1.00000
  Ba2 Ba 0.94975 0.80404 0.40124 1.00000
  Ba3 Ba 0.55025 0.80404 0.90124 1.00000
  Ba4 Ba 0.05025 0.19596 0.59876 1.00000
  Ca1 Ca 0.96524 0.43103 0.17677 1.00000
  Ca2 Ca 0.46524 0.56897 0.32323 1.00000
  Ca3 Ca 0.03476 0.56897 0.82323 1.00000
  Ca4 Ca 0.53476 0.43103 0.67677 1.00000
  Ca5 Ca 0.50000 0.00000 0.50000 1.00000
  Ca6 Ca 0.00000 0.00000 0.00000 1.00000
  H1 H 0.40997 0.30064 0.53026 1.00000
  H2 H 0.90997 0.69936 0.96974 1.00000
  H3 H 0.59003 0.69936 0.46974 1.00000
  H4 H 0.09003 0.30064 0.03026 1.00000
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