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Ca(BeH3)2

Alexandria ALEX

Alex-ID: agm005654055 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca(BeH3)2
Alex-ID
agm005654055
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
71.86
ų
Cell a
4.6664
Å
Cell b
4.6668
Å
Cell c
4.6665
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BeH3)2
Ca
1.00 · 11.1%
Be
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
1.3594
eV/atom
Formation energy
0.9778
eV/atom
Corrected total energy
-20.0923
eV
Raw total energy
-20.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.3355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

BeH2 CaBeH4

Computed at

2023-06-12 11:02:32.267516

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: agm005654055).

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 agm005654055
data_agm005654055
_cell_length_a     4.66635
_cell_length_b     4.66684
_cell_length_c     4.66655
_cell_angle_alpha  60.00388
_cell_angle_beta   60.00040
_cell_angle_gamma  60.00248
_cell_volume       71.86261
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.75001 0.74999 0.75000 1.00000
  Be2 Be 0.24999 0.25001 0.25000 1.00000
  H1 H 0.31398 0.68602 0.68603 1.00000
  H2 H 0.68603 0.68602 0.31398 1.00000
  H3 H 0.68603 0.31398 0.68602 1.00000
  H4 H 0.68602 0.31398 0.31397 1.00000
  H5 H 0.31397 0.31398 0.68602 1.00000
  H6 H 0.31397 0.68602 0.31398 1.00000
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