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Ca2BeH8

Alexandria ALEX

Alex-ID: agm003529675 · Space group: C2/m (#12)

Basic Information

Formula
Ca2BeH8
Alex-ID
agm003529675
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.22
ų
Cell a
3.4994
Å
Cell b
4.5220
Å
Cell c
7.1415
Å
α angle
107.41
°
β angle
104.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2BeH8
Ca
2.00 · 18.2%
Be
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2259
eV/atom
Formation energy
-0.2375
eV/atom
Corrected total energy
-36.2610
eV
Raw total energy
-36.2610
eV

Electronic Structure

Indirect band gap
1.5306
eV
Direct band gap
2.0059
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_677_spg12

Decomposition

CaH10 CaBeH4 CaH2

Computed at

2022-03-15 08:36:48.720534

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: agm003529675).

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 agm003529675
data_agm003529675
_cell_length_a     3.49937
_cell_length_b     4.52198
_cell_length_c     7.14154
_cell_angle_alpha  107.40961
_cell_angle_beta   104.18192
_cell_angle_gamma  90.00000
_cell_volume       104.21622
_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 0.83879 0.33164 0.67759 1.00000
  Ca2 Ca 0.16121 0.66836 0.32241 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  H1 H 0.42153 0.66360 0.84306 1.00000
  H2 H 0.58906 0.86195 0.17812 1.00000
  H3 H 0.77287 0.76871 0.54575 1.00000
  H4 H 0.02977 0.04402 0.05954 1.00000
  H5 H 0.22713 0.23129 0.45425 1.00000
  H6 H 0.41094 0.13805 0.82188 1.00000
  H7 H 0.57847 0.33640 0.15694 1.00000
  H8 H 0.97023 0.95598 0.94046 1.00000
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