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Ba(Ca2H)2

Alexandria ALEX

Alex-ID: agm096572885 · Space group: P1 (#1)

Basic Information

Formula
Ba(Ca2H)2
Alex-ID
agm096572885
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.99
ų
Cell a
3.9426
Å
Cell b
6.5821
Å
Cell c
9.8727
Å
α angle
114.01
°
β angle
97.15
°
γ angle
99.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ca2H)2
Ba
1.00 · 14.3%
Ca
4.00 · 57.1%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.1929
eV/atom
Corrected total energy
-17.7610
eV
Raw total energy
-17.7610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
5.2063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

CaH2 Ba Ca

Computed at

2025-04-10 19:18:37

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: agm096572885).

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 agm096572885
data_agm096572885
_cell_length_a     3.94264
_cell_length_b     6.58205
_cell_length_c     9.87270
_cell_angle_alpha  114.01374
_cell_angle_beta   97.15166
_cell_angle_gamma  99.07550
_cell_volume       225.98573
_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 0.63584 0.81720 0.02418 1.00000
  Ca1 Ca 0.46922 0.44302 0.27733 1.00000
  Ca2 Ca 0.95884 0.18549 0.83872 1.00000
  Ca3 Ca 0.24204 0.98376 0.45519 1.00000
  Ca4 Ca 0.04120 0.59007 0.63053 1.00000
  H1 H 0.10353 0.87942 0.87278 1.00000
  H2 H 0.04934 0.60103 0.40128 1.00000
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