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Ca(BeH3)3

Alexandria ALEX

Alex-ID: agm006014145 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Ca(BeH3)3
Alex-ID
agm006014145
Elements
3
Sites
26
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
252.31
ų
Cell a
6.2189
Å
Cell b
6.2189
Å
Cell c
6.7366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BeH3)3
Ca
2.00 · 7.7%
Be
6.00 · 23.1%
H
18.00 · 69.2%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
-0.0983
eV/atom
Corrected total energy
-87.2327
eV
Raw total energy
-87.2327
eV

Electronic Structure

Indirect band gap
0.1681
eV
Direct band gap
0.2149
eV
DOS at Fermi level
0.1488
Total magnetisation
2.0020
μB

Additional Information

Prototype ID

AB3C9_113_spg20

Decomposition

BeH2 CaH10 CaBeH4

Computed at

2023-07-10 12:01:00.325392

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: agm006014145).

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 agm006014145
data_agm006014145
_cell_length_a     6.21893
_cell_length_b     6.21893
_cell_length_c     6.73662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.43506
_cell_volume       252.31428
_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 0.63475 0.63475 0.00000 1.00000
  Ca2 Ca 0.36525 0.36525 0.50000 1.00000
  Be1 Be 0.14763 0.85895 0.07547 1.00000
  Be2 Be 0.85237 0.14105 0.57547 1.00000
  Be3 Be 0.85895 0.14763 0.92453 1.00000
  Be4 Be 0.14105 0.85237 0.42453 1.00000
  Be5 Be 0.25003 0.25003 0.00000 1.00000
  Be6 Be 0.74997 0.74997 0.50000 1.00000
  H1 H 0.28044 0.03192 0.95742 1.00000
  H2 H 0.71956 0.96808 0.45742 1.00000
  H3 H 0.03192 0.28044 0.04258 1.00000
  H4 H 0.96808 0.71956 0.54258 1.00000
  H5 H 0.34892 0.38433 0.83554 1.00000
  H6 H 0.65108 0.61567 0.33554 1.00000
  H7 H 0.38433 0.34892 0.16446 1.00000
  H8 H 0.61567 0.65108 0.66446 1.00000
  H9 H 0.26778 0.69091 0.32688 1.00000
  H10 H 0.73222 0.30909 0.82688 1.00000
  H11 H 0.69091 0.26778 0.67312 1.00000
  H12 H 0.30909 0.73222 0.17312 1.00000
  H13 H 0.30583 0.00389 0.52553 1.00000
  H14 H 0.69417 0.99611 0.02553 1.00000
  H15 H 0.00389 0.30583 0.47447 1.00000
  H16 H 0.99611 0.69417 0.97447 1.00000
  H17 H 0.05984 0.94016 0.25000 1.00000
  H18 H 0.94016 0.05984 0.75000 1.00000
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