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CaBeZnH5

Alexandria ALEX

Alex-ID: agm094862230 · Space group: P1 (#1)

Basic Information

Formula
CaBeZnH5
Alex-ID
agm094862230
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.90
ų
Cell a
6.2305
Å
Cell b
4.7794
Å
Cell c
7.8070
Å
α angle
93.20
°
β angle
115.47
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBeZnH5
Ca
2.00 · 12.5%
Be
2.00 · 12.5%
Zn
2.00 · 12.5%
H
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-50.6971
eV
Raw total energy
-50.6971
eV

Electronic Structure

Indirect band gap
1.9806
eV
Direct band gap
2.2373
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_988_spg1

Decomposition

CaBeH4 Zn ZnH2

Computed at

2025-05-26 23:52:22

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: agm094862230).

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 agm094862230
data_agm094862230
_cell_length_a     6.23048
_cell_length_b     4.77941
_cell_length_c     7.80701
_cell_angle_alpha  93.20171
_cell_angle_beta   115.47307
_cell_angle_gamma  114.08763
_cell_volume       183.89595
_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
  Ca1 Ca 0.62659 0.34194 0.38276 1.00000
  Ca2 Ca 0.29930 0.63133 0.78988 1.00000
  Be1 Be 0.34281 0.65139 0.17129 1.00000
  Be2 Be 0.66649 0.35255 0.77587 1.00000
  Zn1 Zn 0.98730 0.74431 0.13448 1.00000
  Zn2 Zn 0.07769 0.03651 0.44010 1.00000
  H1 H 0.58523 0.12558 0.87050 1.00000
  H2 H 0.32822 0.90697 0.08452 1.00000
  H3 H 0.01011 0.33133 0.47390 1.00000
  H4 H 0.02625 0.83455 0.60082 1.00000
  H5 H 0.43507 0.33805 0.59602 1.00000
  H6 H 0.53527 0.77799 0.37594 1.00000
  H7 H 0.75099 0.67102 0.89166 1.00000
  H8 H 0.41168 0.47032 0.07337 1.00000
  H9 H 0.84420 0.34694 0.70882 1.00000
  H10 H 0.07279 0.43921 0.13007 1.00000
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