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CaBeH4

Alexandria ALEX

Alex-ID: agm082995136 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CaBeH4
Alex-ID
agm082995136
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
116.26
ų
Cell a
4.4080
Å
Cell b
4.4080
Å
Cell c
6.9293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBeH4
Ca
2.00 · 16.7%
Be
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.4258
eV/atom
Corrected total energy
-42.4837
eV
Raw total energy
-42.4837
eV

Electronic Structure

Indirect band gap
3.3707
eV
Direct band gap
3.3707
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_62_spg2

Decomposition

CaBeH4

Computed at

2025-05-26 21:58:36

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: agm082995136).

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 agm082995136
data_agm082995136
_cell_length_a     4.40804
_cell_length_b     4.40804
_cell_length_c     6.92931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.28783
_cell_volume       116.26372
_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 0.33319 0.66681 0.30675 1.00000
  Ca2 Ca 0.66681 0.33319 0.80675 1.00000
  Be1 Be 0.03361 0.96639 0.08274 1.00000
  Be2 Be 0.96639 0.03361 0.58274 1.00000
  H1 H 0.65848 0.82657 0.69133 1.00000
  H2 H 0.34152 0.17343 0.19133 1.00000
  H3 H 0.17343 0.34152 0.69133 1.00000
  H4 H 0.82657 0.65848 0.19133 1.00000
  H5 H 0.14816 0.85184 0.55597 1.00000
  H6 H 0.85184 0.14816 0.05597 1.00000
  H7 H 0.15548 0.84452 0.92397 1.00000
  H8 H 0.84452 0.15548 0.42397 1.00000
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