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Be2CdAgH8

Alexandria ALEX

Alex-ID: agm007440705 · Space group: C2 (#5)

Basic Information

Formula
Be2CdAgH8
Alex-ID
agm007440705
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
121.76
ų
Cell a
4.7559
Å
Cell b
4.7559
Å
Cell c
7.0946
Å
α angle
69.55
°
β angle
69.55
°
γ angle
55.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2CdAgH8
Be
2.00 · 16.7%
Cd
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2362
eV/atom
Formation energy
0.1339
eV/atom
Corrected total energy
-35.5382
eV
Raw total energy
-35.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1154_spg12

Decomposition

CdH4 Ag BeH2

Computed at

2024-02-08 08:32:12

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: agm007440705).

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 agm007440705
data_agm007440705
_cell_length_a     4.75588
_cell_length_b     4.75588
_cell_length_c     7.09463
_cell_angle_alpha  69.55464
_cell_angle_beta   69.55464
_cell_angle_gamma  55.68707
_cell_volume       121.76173
_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
  Be1 Be 0.35866 0.32069 0.74513 1.00000
  Be2 Be 0.67931 0.64134 0.25487 1.00000
  Cd1 Cd 0.75586 0.24414 0.00000 1.00000
  Ag1 Ag 0.02611 0.97389 0.50000 1.00000
  H1 H 0.92221 0.41416 0.39616 1.00000
  H2 H 0.48787 0.49257 0.79630 1.00000
  H3 H 0.21421 0.14846 0.92914 1.00000
  H4 H 0.58584 0.07779 0.60384 1.00000
  H5 H 0.85154 0.78579 0.07086 1.00000
  H6 H 0.46725 0.86930 0.40371 1.00000
  H7 H 0.50743 0.51213 0.20370 1.00000
  H8 H 0.13070 0.53275 0.59629 1.00000
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