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Be(H3N4)2

Alexandria ALEX

Alex-ID: agm072956019 · Space group: C2 (#5)

Basic Information

Formula
Be(H3N4)2
Alex-ID
agm072956019
Elements
3
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
173.04
ų
Cell a
4.5808
Å
Cell b
6.3242
Å
Cell c
6.9629
Å
α angle
113.46
°
β angle
108.80
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(H3N4)2
Be
1.00 · 6.7%
H
6.00 · 40.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.4485
eV/atom
Corrected total energy
-93.5121
eV
Raw total energy
-93.5121
eV

Electronic Structure

Indirect band gap
4.3463
eV
Direct band gap
4.4181
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1004_spg5

Decomposition

Be(H2N)2 H3N N2

Computed at

2024-10-06 09:57:52.987961

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: agm072956019).

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 agm072956019
data_agm072956019
_cell_length_a     4.58079
_cell_length_b     6.32420
_cell_length_c     6.96286
_cell_angle_alpha  113.46153
_cell_angle_beta   108.79634
_cell_angle_gamma  90.37709
_cell_volume       173.04348
_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 0.26929 0.00007 0.93329 1.00000
  H1 H 0.91302 0.86385 0.04615 1.00000
  H2 H 0.27553 0.84402 0.18560 1.00000
  H3 H 0.14447 0.09684 0.25855 1.00000
  H4 H 0.02566 0.15633 0.68187 1.00000
  H5 H 0.80311 0.13432 0.82307 1.00000
  H6 H 0.82169 0.90252 0.60938 1.00000
  N1 N 0.14052 0.94775 0.12277 1.00000
  N2 N 0.95344 0.05165 0.74509 1.00000
  N3 N 0.42572 0.76535 0.80260 1.00000
  N4 N 0.31309 0.56492 0.68623 1.00000
  N5 N 0.21496 0.36731 0.57284 1.00000
  N6 N 0.56253 0.43598 0.17850 1.00000
  N7 N 0.57968 0.63395 0.29099 1.00000
  N8 N 0.55729 0.23515 0.06307 1.00000
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