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Li2SmBeH7

Alexandria ALEX

Alex-ID: agm099501433 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li2SmBeH7
Alex-ID
agm099501433
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.51
ų
Cell a
5.5561
Å
Cell b
5.9899
Å
Cell c
7.1244
Å
α angle
78.36
°
β angle
90.71
°
γ angle
106.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SmBeH7
Li
4.00 · 18.2%
Sm
2.00 · 9.1%
Be
2.00 · 9.1%
H
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.4092
eV/atom
Corrected total energy
-78.9131
eV
Raw total energy
-78.9131
eV

Electronic Structure

Indirect band gap
2.5386
eV
Direct band gap
2.7616
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_450_spg1

Decomposition

Li2BeH4 SmH3

Computed at

2025-05-28 03:26:36

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: agm099501433).

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 agm099501433
data_agm099501433
_cell_length_a     5.55614
_cell_length_b     5.98995
_cell_length_c     7.12435
_cell_angle_alpha  78.35910
_cell_angle_beta   90.71494
_cell_angle_gamma  106.41723
_cell_volume       222.50970
_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
  Li1 Li 0.90122 0.42564 0.68585 1.00000
  Li2 Li 0.89525 0.28443 0.29573 1.00000
  Li3 Li 0.04011 0.77062 0.19470 1.00000
  Li4 Li 0.74696 0.04952 0.97117 1.00000
  Sm1 Sm 0.46296 0.49520 0.94006 1.00000
  Sm2 Sm 0.48191 0.58990 0.42983 1.00000
  Be1 Be 0.74212 0.93254 0.67768 1.00000
  Be2 Be 0.28412 0.13126 0.30367 1.00000
  H1 H 0.70835 0.98007 0.47456 1.00000
  H2 H 0.18282 0.22358 0.44302 1.00000
  H3 H 0.14166 0.13703 0.12705 1.00000
  H4 H 0.77083 0.69221 0.71403 1.00000
  H5 H 0.23467 0.57634 0.16993 1.00000
  H6 H 0.53257 0.33072 0.69355 1.00000
  H7 H 0.79707 0.35734 0.98636 1.00000
  H8 H 0.70254 0.75096 0.12454 1.00000
  H9 H 0.51844 0.87964 0.80963 1.00000
  H10 H 0.52269 0.31312 0.24905 1.00000
  H11 H 0.86741 0.53592 0.41510 1.00000
  H12 H 0.24029 0.54979 0.68702 1.00000
  H13 H 0.29402 0.89248 0.35602 1.00000
  H14 H 0.93200 0.10170 0.75146 1.00000
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