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Ba2Ca2H5

Alexandria ALEX

Alex-ID: agm007136253 · Space group: Imma (#74)

Basic Information

Formula
Ba2Ca2H5
Alex-ID
agm007136253
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
384.46
ų
Cell a
9.8032
Å
Cell b
9.8032
Å
Cell c
9.8032
Å
α angle
142.50
°
β angle
137.45
°
γ angle
57.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca2H5
Ba
4.00 · 22.2%
Ca
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2256
eV/atom
Formation energy
-0.3102
eV/atom
Corrected total energy
-53.6794
eV
Raw total energy
-53.6794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.7066
Total magnetisation
2.4340
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

CaH2 Ba BaH2

Computed at

2024-03-05 12:08:18.134392

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: agm007136253).

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 agm007136253
data_agm007136253
_cell_length_a     9.80316
_cell_length_b     9.80316
_cell_length_c     9.80316
_cell_angle_alpha  142.49683
_cell_angle_beta   137.44891
_cell_angle_gamma  57.99493
_cell_volume       384.46245
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.63993 0.75000 0.88993 1.00000
  Ba4 Ba 0.36007 0.25000 0.11007 1.00000
  Ca1 Ca 0.95731 0.35171 0.60560 1.00000
  Ca2 Ca 0.04269 0.64829 0.39440 1.00000
  Ca3 Ca 0.24611 0.85171 0.39440 1.00000
  Ca4 Ca 0.75389 0.14829 0.60560 1.00000
  H1 H 0.82718 0.82718 0.50000 1.00000
  H2 H 0.17282 0.67282 0.00000 1.00000
  H3 H 0.82718 0.32718 0.00000 1.00000
  H4 H 0.17282 0.17282 0.50000 1.00000
  H5 H 0.58862 0.90247 0.68615 1.00000
  H6 H 0.41138 0.09753 0.31385 1.00000
  H7 H 0.71633 0.40247 0.31385 1.00000
  H8 H 0.28367 0.59753 0.68615 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.50000 0.00000 1.00000
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